We use first-principles calculations to investigate the synergistic effects of cerium (Ce) substitution on Hf sites (CeHf) and oxygen vacancies (VO) on the structural stability, electronic structure, and ferroelectric properties of polymorphic HfO2. The larger ionic radius of Ce4+/Ce3+ drives lattice expansion and distortion, which reduces the energy offset between the orthorhombic (O) and monoclinic (M) phases, thereby stabilizing the polar O-phase. The presence of CeHf has been shown to reduce the formation energy of oxygen vacancies, promoting the formation of complex defects (CeHf–VO) with three-coordinated vacancies. Electronic-structure analysis reveals defect states with Ce-4f/O-2p/Hf-5d hybridization; their formation reduces the energy gap between the valence-band maximum and conduction-band minimum, thereby facilitating electron excitation. In terms of ferroelectric properties, while CeHf slightly decreases the spontaneous polarization (PS), the CeHf–VO complex partially restores PS and lowers the polarization-switching barrier from 2.70 eV in pristine HfO2 to 2.42 eV, a larger reduction than for either defect alone. These results identify a microscopic mechanism by which coupled point defects both stabilize the orthorhombic phase and ease polarization switching, providing guidance for defect-engineered ferroelectric HfO2.
{"title":"First-principles study of synergistic CeHf–VO complex defects on phase stability and ferroelectric polarization in HfO2","authors":"Min Huang , Yan-Ping Jiang , Zhi-Liang Tong , Xin-Gui Tang , Zhen-Hua Tang , Xiao-Bin Guo , Wen-Hua Li , Yi-Chun Zhou","doi":"10.1016/j.commatsci.2026.114487","DOIUrl":"10.1016/j.commatsci.2026.114487","url":null,"abstract":"<div><div>We use first-principles calculations to investigate the synergistic effects of cerium (Ce) substitution on Hf sites (Ce<sub>Hf</sub>) and oxygen vacancies (V<sub>O</sub>) on the structural stability, electronic structure, and ferroelectric properties of polymorphic HfO<sub>2</sub>. The larger ionic radius of Ce<sup>4+</sup>/Ce<sup>3+</sup> drives lattice expansion and distortion, which reduces the energy offset between the orthorhombic (O) and monoclinic (M) phases, thereby stabilizing the polar O-phase. The presence of Ce<sub>Hf</sub> has been shown to reduce the formation energy of oxygen vacancies, promoting the formation of complex defects (Ce<sub>Hf</sub>–V<sub>O</sub>) with three-coordinated vacancies. Electronic-structure analysis reveals defect states with Ce-4f/O-2p/Hf-5d hybridization; their formation reduces the energy gap between the valence-band maximum and conduction-band minimum, thereby facilitating electron excitation. In terms of ferroelectric properties, while Ce<sub>Hf</sub> slightly decreases the spontaneous polarization (P<sub>S</sub>), the Ce<sub>Hf</sub>–V<sub>O</sub> complex partially restores P<sub>S</sub> and lowers the polarization-switching barrier from 2.70 eV in pristine HfO<sub>2</sub> to 2.42 eV, a larger reduction than for either defect alone. These results identify a microscopic mechanism by which coupled point defects both stabilize the orthorhombic phase and ease polarization switching, providing guidance for defect-engineered ferroelectric HfO<sub>2</sub>.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114487"},"PeriodicalIF":3.3,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923413","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-07DOI: 10.1016/j.commatsci.2025.114462
Adrien R. Cassagne , Dimitris C. Lagoudas , Jean-Briac le Graverend
Plasticity introduced by pre-straining in thermo-mechanical processes, like cold working, can result in significant changes in the transformation temperatures (TTs) of High-temperature shape memory alloys (HTSMAs). Modeling the shifts of the transformation temperatures is then a crucial stake for potential industrial applications. A continuum thermodynamics approach is proposed to model the shifts due to plasticity. The proposed model, derived from previous studies, estimates the new transformation temperatures of a HTSMA depending on the magnitude of accumulated plastic deformation. A backstress and plastic hardening energy terms are introduced within the expression of the Gibbs energy. These terms are directly expressed as a function of the accumulated plastic deformation. The model is calibrated using experimental data obtained with Differential Scanning Calorimetry (DSC) after compression of samples at room temperature. Assumptions are made regarding the volume fraction of retained martensite following deformation. An optimization of the hardening parameters is achieved to match experimental results. The developed model is able to describe the trends and shifts of TTs in the explored range of plastic deformations. This supports the fact that dissipative internal energies can explain the shifts of the transformation temperatures in severely deformed HTSMAs.
{"title":"Thermodynamic Modeling of plasticity-driven shifts in transformation temperatures of high-temperature shape memory alloys","authors":"Adrien R. Cassagne , Dimitris C. Lagoudas , Jean-Briac le Graverend","doi":"10.1016/j.commatsci.2025.114462","DOIUrl":"10.1016/j.commatsci.2025.114462","url":null,"abstract":"<div><div>Plasticity introduced by pre-straining in thermo-mechanical processes, like cold working, can result in significant changes in the transformation temperatures (TTs) of High-temperature shape memory alloys (HTSMAs). Modeling the shifts of the transformation temperatures is then a crucial stake for potential industrial applications. A continuum thermodynamics approach is proposed to model the shifts due to plasticity. The proposed model, derived from previous studies, estimates the new transformation temperatures of a HTSMA depending on the magnitude of accumulated plastic deformation. A backstress and plastic hardening energy terms are introduced within the expression of the Gibbs energy. These terms are directly expressed as a function of the accumulated plastic deformation. The model is calibrated using experimental data obtained with Differential Scanning Calorimetry (DSC) after compression of samples at room temperature. Assumptions are made regarding the volume fraction of retained martensite following deformation. An optimization of the hardening parameters is achieved to match experimental results. The developed model is able to describe the trends and shifts of TTs in the explored range of plastic deformations. This supports the fact that dissipative internal energies can explain the shifts of the transformation temperatures in severely deformed HTSMAs.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114462"},"PeriodicalIF":3.3,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923400","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-07DOI: 10.1016/j.commatsci.2025.114467
Ákos Szabó
This study investigates the ring-opening multibranching polymerization (ROMBP) of glycidol using stochastic simulation. We analyzed the graph diameter of virtually generated macromolecules and examined how this parameter, denoted as dmathn, responds to variations in the initial composition of protected (monofunctional) and unprotected (bifunctional) monomers. The results uncover a distinct mathematical relationship between dmathn and the average degree of branching (DBₐᵥ). It was demonstrated that dmathn serves as a powerful indicator of the topological features of hyperbranched polymers obtained under different feed conditions. Unlike DBₐᵥ, dmathn more accurately reflects changes in macromolecular size. These findings establish dmathn as a reliable topological descriptor, offering new insights into the complex structure-property relationships of hyperbranched polymers.
{"title":"Graph diameter as a topological descriptor for hyperbranched polymers: insights from stochastic simulation of ring-opening multibranching polymerization of glycidol","authors":"Ákos Szabó","doi":"10.1016/j.commatsci.2025.114467","DOIUrl":"10.1016/j.commatsci.2025.114467","url":null,"abstract":"<div><div>This study investigates the ring-opening multibranching polymerization (ROMBP) of glycidol using stochastic simulation. We analyzed the graph diameter of virtually generated macromolecules and examined how this parameter, denoted as <em>d</em><sup>math</sup><sub>n</sub>, responds to variations in the initial composition of protected (monofunctional) and unprotected (bifunctional) monomers. The results uncover a distinct mathematical relationship between <em>d</em><sup>math</sup><sub>n</sub> and the average degree of branching (<em>DB</em>ₐᵥ). It was demonstrated that <em>d</em><sup>math</sup><sub>n</sub> serves as a powerful indicator of the topological features of hyperbranched polymers obtained under different feed conditions. Unlike <em>DB</em>ₐᵥ, <em>d</em><sup>math</sup><sub>n</sub> more accurately reflects changes in macromolecular size. These findings establish <em>d</em><sup>math</sup><sub>n</sub> as a reliable topological descriptor, offering new insights into the complex structure-property relationships of hyperbranched polymers.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114467"},"PeriodicalIF":3.3,"publicationDate":"2026-01-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923416","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-06DOI: 10.1016/j.commatsci.2025.114477
Marcos de C. Leite , Gabriel X. Pereira , Lucas M. Farigliano , Gustavo M. Dalpian , Juan Andrés , Amanda F. Gouveia
Lead halide perovskites are attracting considerable interest across a wide range of applications, from gas sensors to energy conversion and utilization. Here, the cubic phase of crystalline perovskite CsPbBr is proposed as a probe to shed light on subtle structural and electronic changes that control surface-dependent electronic properties and morphology, using a computational approach based on density functional theory calculations. We carried out first-principles density functional theory calculations to obtain the surface-dependent properties (band structures, density of states, and surface energies) of low Miller-index (001), (110), and (111) surfaces with different terminations of CsPbBr. Additionally, the atomic arrangements and stability of these surfaces were characterized to provide a close match between experimental field-emission scanning electron microscopy images and computational simulations. We demonstrate a practical application of the Wulff construction by leveraging computed surface energies to determine a complete map of available morphologies that are consistent with experimental observations. Our findings reveal how the exposed surfaces on the morphology influence the electronic properties, elucidating the atomic-level synergy between surface-dependent electronic properties and morphological changes in CsPbBr, and providing a theoretical foundation and design principles for enhancing perovskite stability through surface engineering.
{"title":"Mapping and characterization of surface-dependent electronic properties and morphological changes in the cubic phase of crystalline perovskite CsPbBr3","authors":"Marcos de C. Leite , Gabriel X. Pereira , Lucas M. Farigliano , Gustavo M. Dalpian , Juan Andrés , Amanda F. Gouveia","doi":"10.1016/j.commatsci.2025.114477","DOIUrl":"10.1016/j.commatsci.2025.114477","url":null,"abstract":"<div><div>Lead halide perovskites are attracting considerable interest across a wide range of applications, from gas sensors to energy conversion and utilization. Here, the cubic phase of crystalline perovskite CsPbBr<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> is proposed as a probe to shed light on subtle structural and electronic changes that control surface-dependent electronic properties and morphology, using a computational approach based on density functional theory calculations. We carried out first-principles density functional theory calculations to obtain the surface-dependent properties (band structures, density of states, and surface energies) of low Miller-index (001), (110), and (111) surfaces with different terminations of CsPbBr<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. Additionally, the atomic arrangements and stability of these surfaces were characterized to provide a close match between experimental field-emission scanning electron microscopy images and computational simulations. We demonstrate a practical application of the Wulff construction by leveraging computed surface energies to determine a complete map of available morphologies that are consistent with experimental observations. Our findings reveal how the exposed surfaces on the morphology influence the electronic properties, elucidating the atomic-level synergy between surface-dependent electronic properties and morphological changes in CsPbBr<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>, and providing a theoretical foundation and design principles for enhancing perovskite stability through surface engineering.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114477"},"PeriodicalIF":3.3,"publicationDate":"2026-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923412","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-05DOI: 10.1016/j.commatsci.2026.114488
Chen Li , Wenjun Zhu , Kun Wang , Xiaoping Ouyang
The Amplitude-expanded Phase Field Crystal (APFC) model is employed to systematically investigate the dynamics of dendritic growth under different undercooling conditions and to explore in depth the role of Gaussian colored noise — a ubiquitous phenomenon in both natural and engineering environments — in regulating crystal growth morphology. The results show that the competition between interface energy anisotropy and interface kinetic anisotropy is the key driving force behind the formation of different dendritic morphologies. Gaussian colored noise can selectively amplify perturbations that match the system’s unstable spectrum and control the crystal growth direction, significantly enhancing interfacial instability and enabling control over the complexity of dendritic morphology. For the first time within the APFC framework, a quantitative mapping relationship among noise parameters (intensity, filter width, characteristic wavenumber) interfacial stability, and dendritic morphology has been established. This offers a new theoretical perspective on the interfacial evolution mechanism in non-equilibrium solidification processes and provides a new dimension to control morphology during crystal growth.
{"title":"Dendritic growth dynamics and morphology control in the Amplitude-expanded Phase Field Crystal Model with Gaussian colored noise","authors":"Chen Li , Wenjun Zhu , Kun Wang , Xiaoping Ouyang","doi":"10.1016/j.commatsci.2026.114488","DOIUrl":"10.1016/j.commatsci.2026.114488","url":null,"abstract":"<div><div>The Amplitude-expanded Phase Field Crystal (APFC) model is employed to systematically investigate the dynamics of dendritic growth under different undercooling conditions and to explore in depth the role of Gaussian colored noise — a ubiquitous phenomenon in both natural and engineering environments — in regulating crystal growth morphology. The results show that the competition between interface energy anisotropy and interface kinetic anisotropy is the key driving force behind the formation of different dendritic morphologies. Gaussian colored noise can selectively amplify perturbations that match the system’s unstable spectrum and control the crystal growth direction, significantly enhancing interfacial instability and enabling control over the complexity of dendritic morphology. For the first time within the APFC framework, a quantitative mapping relationship among noise parameters (intensity, filter width, characteristic wavenumber) interfacial stability, and dendritic morphology has been established. This offers a new theoretical perspective on the interfacial evolution mechanism in non-equilibrium solidification processes and provides a new dimension to control morphology during crystal growth.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114488"},"PeriodicalIF":3.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923385","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-05DOI: 10.1016/j.commatsci.2025.114481
Deep Sagar , Abhishek Sharma , Arti Kashyap
We present a comprehensive density functional theory (DFT) study of the electronic, magnetic, and topological properties of the layered pnictides EuMnXBi2 (X = Mn, Fe, Co, Zn), focusing in particular on the relatively unexplored Bi-based member of the EuMn2X2 family. Unlike the well-studied As-, Sb-, and P-based analogues, we show that EuMn2Bi2 stabilizes in a C-type antiferromagnetic ground state with a narrow-gap semiconducting character. Inclusion of spin–orbit coupling (SOC) drives a transition from this trivial antiferromagnetic semiconductor to a Weyl semimetal hosting four symmetry-related Weyl points and robust Fermi arc states. Systematic substitution of Mn with Fe, Co, and Zn further reveals a tunable sequence of magnetic ground states: Fe and Co induce ferrimagnetism with semimetallic behavior, while Zn stabilizes a ferromagnetic semimetal with a large net moment. These findings establish Bi-based EuMnXBi2 pnictides as a versatile platform where magnetic exchange interactions and band topology can be engineered through SOC and chemical substitution. The complex interplay of magnetic interactions and topological effects in the proposed bulk and doped pnictides opens a promising avenue to explore a wide range of electronic and magnetic phenomena. In particular, this study demonstrates that EuMn2Bi2 hosts tunable magnetic and topological phases driven by electron correlations, chemical substitution, and spin–orbit coupling.
{"title":"Tunable magnetic and topological phases in EuMnXBi2 (X=Mn, Fe, Co, Zn) pnictides","authors":"Deep Sagar , Abhishek Sharma , Arti Kashyap","doi":"10.1016/j.commatsci.2025.114481","DOIUrl":"10.1016/j.commatsci.2025.114481","url":null,"abstract":"<div><div>We present a comprehensive density functional theory (DFT) study of the electronic, magnetic, and topological properties of the layered pnictides EuMnXBi<sub>2</sub> (X = Mn, Fe, Co, Zn), focusing in particular on the relatively unexplored Bi-based member of the EuMn<sub>2</sub>X<sub>2</sub> family. Unlike the well-studied As-, Sb-, and P-based analogues, we show that EuMn<sub>2</sub>Bi<sub>2</sub> stabilizes in a C-type antiferromagnetic ground state with a narrow-gap semiconducting character. Inclusion of spin–orbit coupling (SOC) drives a transition from this trivial antiferromagnetic semiconductor to a Weyl semimetal hosting four symmetry-related Weyl points and robust Fermi arc states. Systematic substitution of Mn with Fe, Co, and Zn further reveals a tunable sequence of magnetic ground states: Fe and Co induce ferrimagnetism with semimetallic behavior, while Zn stabilizes a ferromagnetic semimetal with a large net moment. These findings establish Bi-based EuMnXBi<sub>2</sub> pnictides as a versatile platform where magnetic exchange interactions and band topology can be engineered through SOC and chemical substitution. The complex interplay of magnetic interactions and topological effects in the proposed bulk and doped pnictides opens a promising avenue to explore a wide range of electronic and magnetic phenomena. In particular, this study demonstrates that EuMn<sub>2</sub>Bi<sub>2</sub> hosts tunable magnetic and topological phases driven by electron correlations, chemical substitution, and spin–orbit coupling.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114481"},"PeriodicalIF":3.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923399","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-05DOI: 10.1016/j.commatsci.2025.114475
Elaheh Kazemi-Khasragh , Rocío Mercado , Carlos Gonzalez , Maciej Haranczyk
Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of candidates with favorable properties. In this study, we utilized two distinct representations of molecular ensembles to predict the seven different physical polymer properties copolymers using machine learning: we used a random forest (RF) model to predict polymer properties from molecular descriptors, and a graph neural network (GNN) to predict the same properties from 2D polymer graphs under both a single- and multi-task setting. To train and evaluate the models, we constructed a data set from molecular dynamic simulations for 140 binary copolymers with varying monomer compositions and configurations. Our results demonstrate that descriptors-based RFs excel at predicting density and specific heat capacities at constant pressure (Cp) and volume (Cv) because these properties are strongly tied to specific molecular features captured by molecular descriptors. In contrast, graph representations better predict expansion coefficients (, ) and bulk modulus (K), which depend more on complex structural interactions better captured by graph-based models. This study underscores the importance of choosing appropriate representations for predicting molecular properties. Our findings demonstrate how machine learning models can expedite copolymer discovery with learnable structure–property relationships, streamlining polymer design and advancing the development of high-performance materials for diverse applications.
{"title":"Descriptor and graph-based molecular representations in prediction of copolymer properties using machine learning","authors":"Elaheh Kazemi-Khasragh , Rocío Mercado , Carlos Gonzalez , Maciej Haranczyk","doi":"10.1016/j.commatsci.2025.114475","DOIUrl":"10.1016/j.commatsci.2025.114475","url":null,"abstract":"<div><div>Copolymers are highly versatile materials with a vast range of possible chemical compositions. By using computational methods for property prediction, the design of copolymers can be accelerated, allowing for the prioritization of candidates with favorable properties. In this study, we utilized two distinct representations of molecular ensembles to predict the seven different physical polymer properties copolymers using machine learning: we used a random forest (RF) model to predict polymer properties from molecular descriptors, and a graph neural network (GNN) to predict the same properties from 2D polymer graphs under both a single- and multi-task setting. To train and evaluate the models, we constructed a data set from molecular dynamic simulations for 140 binary copolymers with varying monomer compositions and configurations. Our results demonstrate that descriptors-based RFs excel at predicting density and specific heat capacities at constant pressure (C<sub>p</sub>) and volume (C<sub>v</sub>) because these properties are strongly tied to specific molecular features captured by molecular descriptors. In contrast, graph representations better predict expansion coefficients (<span><math><mi>γ</mi></math></span>, <span><math><mi>α</mi></math></span>) and bulk modulus (K), which depend more on complex structural interactions better captured by graph-based models. This study underscores the importance of choosing appropriate representations for predicting molecular properties. Our findings demonstrate how machine learning models can expedite copolymer discovery with learnable structure–property relationships, streamlining polymer design and advancing the development of high-performance materials for diverse applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114475"},"PeriodicalIF":3.3,"publicationDate":"2026-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923041","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
We present a comprehensive first-principles study of the structural, electronic, and mechanical properties of rotationally aligned WSe/MoS van der Waals heterobilayers. By determining the geometries of the three stable stacking registries (AA, AB, and AB) within the Moiré superlattice, we establish their near-degenerate formation energies while providing a foundational structural model for interpreting atomic-scale microscopy. The heterobilayers exhibit a pronounced type-II band alignment with layer-hybridized, direct band gaps tunable between 0.33 and 0.45 eV by stacking order, alongside enhanced spin–orbit splitting (562–600 meV) and reduced hole effective masses. The heterobilayers exhibit a substantial enhancement in stiffness, with their in-plane elastic moduli approximately 1.8–1.9 times greater than those of the individual monolayers. A key finding is the contrasting dependence on stacking order: the in-plane properties are stacking-independent, with variations of less than 2% among configurations, whereas the out-of-plane bending modulus is stacking-dependent, varying by up to 12.7% between the AA and AB stackings. The calculated ratios confirm the ductile nature of these bilayers. Our comprehensive analysis establishes a robust mechanical characterization of WSe/MoS heterostructures, essential for their integration in flexible electronic and optoelectronic devices.
{"title":"Electronic structure and elastic response of WSe2/MoS2 van der Waals heterostructures: Effects of stacking","authors":"Widad Louafi , Maurits W. Haverkort , Karim Rezouali , Imad Belabbas , Samir Lounis","doi":"10.1016/j.commatsci.2026.114485","DOIUrl":"10.1016/j.commatsci.2026.114485","url":null,"abstract":"<div><div>We present a comprehensive first-principles study of the structural, electronic, and mechanical properties of rotationally aligned WSe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> van der Waals heterobilayers. By determining the geometries of the three stable stacking registries (AA, AB<span><math><msub><mrow></mrow><mrow><mtext>W</mtext></mrow></msub></math></span>, and AB<span><math><msub><mrow></mrow><mrow><mtext>Se</mtext></mrow></msub></math></span>) within the Moiré superlattice, we establish their near-degenerate formation energies while providing a foundational structural model for interpreting atomic-scale microscopy. The heterobilayers exhibit a pronounced type-II band alignment with layer-hybridized, direct band gaps tunable between 0.33 and 0.45 eV by stacking order, alongside enhanced spin–orbit splitting (562–600 meV) and reduced hole effective masses. The heterobilayers exhibit a substantial enhancement in stiffness, with their in-plane elastic moduli approximately 1.8–1.9 times greater than those of the individual monolayers. A key finding is the contrasting dependence on stacking order: the in-plane properties are stacking-independent, with variations of less than 2% among configurations, whereas the out-of-plane bending modulus is stacking-dependent, varying by up to <span><math><mo>∼</mo></math></span> 12.7% between the AA and AB<span><math><msub><mrow></mrow><mrow><mtext>Se</mtext></mrow></msub></math></span> stackings. The calculated <span><math><mrow><msup><mrow><mi>γ</mi></mrow><mrow><mtext>2D</mtext></mrow></msup><mo>/</mo><mi>G</mi></mrow></math></span> ratios confirm the ductile nature of these bilayers. Our comprehensive analysis establishes a robust mechanical characterization of WSe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>/MoS<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> heterostructures, essential for their integration in flexible electronic and optoelectronic devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114485"},"PeriodicalIF":3.3,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-04DOI: 10.1016/j.commatsci.2026.114483
Vladimir P. Zhdanov
The studies of multi-component high-entropy metallic alloy nanoparticles (HEMANPs) are now in the formative period. To extend the corresponding basis, I analyse HEMANPs containing typical catalytic metals. Scrutinizing some relevant DFT and experimental data, I show that in this case the surface composition is determined primarily by the surface energy which can be expressed via one quarter of the metal sublimation energies whereas the details of the metal–metal interactions inside HEMANPs are less important and often can be ignored. With this validation, I propose an exactly solvable analytical statistical model allowing one to easily identify general trends in the difference of the compositions inside and at the surface of such NPs. The metals with relatively low sublimation energy are predicted to dominate at the surface. For example, this conclusion is illustrated focusing on HEMANPs composed of seven metals, Ag, Au, Cu, Pd, Pt, Rh, and Ru. The role of temperature and NP size is shown in detail in this context for various fractions of these metals.
{"title":"Surface composition of high-entropy metallic alloy nanoparticles","authors":"Vladimir P. Zhdanov","doi":"10.1016/j.commatsci.2026.114483","DOIUrl":"10.1016/j.commatsci.2026.114483","url":null,"abstract":"<div><div>The studies of multi-component high-entropy metallic alloy nanoparticles (HEMANPs) are now in the formative period. To extend the corresponding basis, I analyse HEMANPs containing typical catalytic metals. Scrutinizing some relevant DFT and experimental data, I show that in this case the surface composition is determined primarily by the surface energy which can be expressed via one quarter of the metal sublimation energies whereas the details of the metal–metal interactions inside HEMANPs are less important and often can be ignored. With this validation, I propose an exactly solvable analytical statistical model allowing one to easily identify general trends in the difference of the compositions inside and at the surface of such NPs. The metals with relatively low sublimation energy are predicted to dominate at the surface. For example, this conclusion is illustrated focusing on HEMANPs composed of seven metals, Ag, Au, Cu, Pd, Pt, Rh, and Ru. The role of temperature and NP size is shown in detail in this context for various fractions of these metals.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114483"},"PeriodicalIF":3.3,"publicationDate":"2026-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923418","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2026-01-03DOI: 10.1016/j.commatsci.2025.114479
Francenildo Baia Reis , Elder A.V. Mota , Eudes Eterno Fileti , Carlos A.B. da Silva Jr. , Jordan Del Nero
Using first-principles calculations based on Density Functional Theory (DFT), we investigated the electronic properties and energetic stability of five nanoribbons designed from OPG-Z, a 2D carbon allotrope with 5 and 8 atom rings (Octarings = O, Pentarings = P, and Graphene = G, hence OPG) with a (Z) path for the pentarings. We specifically considered the effect of the edge configuration on the proposed nanoribbons. DFT, coupled with Non-Equilibrium Green’s Functions (NEGF), was used to study the electronic transport properties of the molecular devices designed from the optimized nanoribbon unit cells that exhibited zero or a very tiny bandgap. The results indicated that the five nanoribbons investigated are energetically and thermodynamically stable, with stability favored by the presence of pentarings at the edges. The OPGZNR-P (, nanoribbons = NR, with P edge terminations), OPGZNR-PO (armchair = , with P and O edge terminations = PO), and OPGZNR-P showed semiconductor characteristics, with band gap energies of approximately 0.09 eV, 0.02 eV, and 0.46 eV, respectively. The last system, OPGZNR-P, presented an indirect bandgap. Since the OPGZNR-P exhibited an indirect bandgap, this result suggests a possible application as a photonic device. The OPGZNR-PO and OPGZNR-O systems displayed metallic characteristics, which is justified by the high Density of States (DOS) value at the Fermi level. Electronic transport analysis showed that molecular devices based on these new materials behave with characteristics similar to ohmic resistive elements, Zener diodes (ZD), and field-effect transistors (FET) for certain voltage values, depending on the edge type.
{"title":"Adjusting electronic properties and device behavior of new carbon nanoribbons using edges configuration effect: A first principle study","authors":"Francenildo Baia Reis , Elder A.V. Mota , Eudes Eterno Fileti , Carlos A.B. da Silva Jr. , Jordan Del Nero","doi":"10.1016/j.commatsci.2025.114479","DOIUrl":"10.1016/j.commatsci.2025.114479","url":null,"abstract":"<div><div>Using first-principles calculations based on Density Functional Theory (DFT), we investigated the electronic properties and energetic stability of five nanoribbons designed from OPG-Z, a 2D carbon allotrope with 5 and 8 atom rings (Octarings = O, Pentarings = P, and Graphene = G, hence OPG) with a <span><math><mrow><mi>z</mi><mi>i</mi><mi>g</mi><mi>z</mi><mi>a</mi><mi>g</mi></mrow></math></span> (Z) path for the pentarings. We specifically considered the effect of the edge configuration on the proposed nanoribbons. DFT, coupled with Non-Equilibrium Green’s Functions (NEGF), was used to study the electronic transport properties of the molecular devices designed from the optimized nanoribbon unit cells that exhibited zero or a very tiny bandgap. The results indicated that the five nanoribbons investigated are energetically and thermodynamically stable, with stability favored by the presence of pentarings at the edges. The <span><math><mrow><mi>z</mi><mi>z</mi></mrow></math></span>OPGZNR-P (<span><math><mrow><mi>z</mi><mi>i</mi><mi>g</mi><mi>z</mi><mi>a</mi><mi>g</mi><mo>=</mo><mi>z</mi><mi>z</mi></mrow></math></span>, nanoribbons = NR, with P edge terminations), <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-PO (armchair = <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>, with P and O edge terminations = PO), and <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-P showed semiconductor characteristics, with band gap energies of approximately 0.09 eV, 0.02 eV, and 0.46 eV, respectively. The last system, <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-P, presented an indirect bandgap. Since the <span><math><mrow><mi>a</mi><mi>c</mi></mrow></math></span>OPGZNR-P exhibited an indirect bandgap, this result suggests a possible application as a photonic device. The <span><math><mrow><mi>z</mi><mi>z</mi></mrow></math></span>OPGZNR-PO and <span><math><mrow><mi>z</mi><mi>z</mi></mrow></math></span>OPGZNR-O systems displayed metallic characteristics, which is justified by the high Density of States (DOS) value at the Fermi level. Electronic transport analysis showed that molecular devices based on these new materials behave with characteristics similar to ohmic resistive elements, Zener diodes (ZD), and field-effect transistors (FET) for certain voltage values, depending on the edge type.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"264 ","pages":"Article 114479"},"PeriodicalIF":3.3,"publicationDate":"2026-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923419","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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