{"title":"Corrigendum to “Investigation of the large Magnetocaloric effect through DFT and Monte Carlo simulations in Cu- substituted MnCoGe” [Comput. Mater. Sci. 267 (2026) 114602]","authors":"Othmane Baggari , Halima Zaari , Outmane Oubram , Abdelilah Benyoussef , Abdallah El Kenz","doi":"10.1016/j.commatsci.2026.114616","DOIUrl":"10.1016/j.commatsci.2026.114616","url":null,"abstract":"","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114616"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657102","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 : 2026-04-05Epub Date: 2026-03-31DOI: 10.1016/j.commatsci.2026.114657
Usma Shahzadi , Muhammad Mushtaq , Hafiz Tauqeer Ali , Bassem F. Felemban , S. Nazir
<div><div>Ferromagnetic (FM) double perovskites (DPOs) are auspicious materials for spintronic applications due to their tunable electronic and magnetic aspects. In this work, we systematically investigate the effect of Praseodymium (Pr) doping on the numerous physical features of the newly synthesized La<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>FeCrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> DPO using <span><math><mrow><mi>a</mi><mi>b</mi></mrow></math></span>-<span><math><mrow><mi>i</mi><mi>n</mi><mi>i</mi><mi>t</mi><mi>i</mi><mi>o</mi></mrow></math></span> calculations. The pristine and its doped variants La<span><math><msub><mrow></mrow><mrow><mn>2</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Pr<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>FeCrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> (<span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn></mrow></math></span>, 0.25, 0.5, 0.75, and 1.0) are found to be energetically favorable to form from their constituent elements, as evidenced by negative formation enthalpies. Further, mechanical solidity is confirmed by Born stability criteria, and materials exhibit a ductile nature as Pugh’s ratio is 1.75 along with positive Cauchy pressure. The undoped system displays a stable FM ground state due to strong superexchange coupling between partially filled Fe <span><math><msub><mrow><mi>t</mi></mrow><mrow><mn>2</mn><mi>g</mi></mrow></msub></math></span> and Cr <span><math><msub><mrow><mi>e</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>, orbitals. Interestingly, a direct energy band gap (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>) of 2.6 eV highlights its potential for photovoltaic and optoelectronic applications, such as <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> lie in the visible spectrum range. Remarkably, it is found that introducing Pr<span><math><msup><mrow></mrow><mrow><mo>+</mo><mn>3</mn></mrow></msup></math></span> ions at the La<span><math><msup><mrow></mrow><mrow><mo>+</mo><mn>3</mn></mrow></msup></math></span> site does not disrupt the preferred parallel alignment of the Fe and Cr spins, preserving the robust FM state in the system. Alongside, it is revealed that Pr-doping effectively engineers the <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>, which varies between 2.74 eV and 2.54 eV, while preserving its direct nature. The total magnetic moment is primarily contributed by the Fe 3<span><math><msup><mrow><mi>d</mi></mrow><mrow><mn>5</mn></mrow></msup></math></span> (4.6 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span>) and Cr 3<span><math><msup><mrow><mi>d</mi></mrow><mrow><mn>3</mn></mrow></msup></math></span> (3.1 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></sp
{"title":"Robust superexchange ferromagnetic coupling, high structural stability, and direct energy gap in the Pr+3@La+3-doped La2FeCrO6: Potential material for spin-optoelectronic devices","authors":"Usma Shahzadi , Muhammad Mushtaq , Hafiz Tauqeer Ali , Bassem F. Felemban , S. Nazir","doi":"10.1016/j.commatsci.2026.114657","DOIUrl":"10.1016/j.commatsci.2026.114657","url":null,"abstract":"<div><div>Ferromagnetic (FM) double perovskites (DPOs) are auspicious materials for spintronic applications due to their tunable electronic and magnetic aspects. In this work, we systematically investigate the effect of Praseodymium (Pr) doping on the numerous physical features of the newly synthesized La<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>FeCrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> DPO using <span><math><mrow><mi>a</mi><mi>b</mi></mrow></math></span>-<span><math><mrow><mi>i</mi><mi>n</mi><mi>i</mi><mi>t</mi><mi>i</mi><mi>o</mi></mrow></math></span> calculations. The pristine and its doped variants La<span><math><msub><mrow></mrow><mrow><mn>2</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Pr<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>FeCrO<span><math><msub><mrow></mrow><mrow><mn>6</mn></mrow></msub></math></span> (<span><math><mrow><mi>x</mi><mo>=</mo><mn>0</mn></mrow></math></span>, 0.25, 0.5, 0.75, and 1.0) are found to be energetically favorable to form from their constituent elements, as evidenced by negative formation enthalpies. Further, mechanical solidity is confirmed by Born stability criteria, and materials exhibit a ductile nature as Pugh’s ratio is 1.75 along with positive Cauchy pressure. The undoped system displays a stable FM ground state due to strong superexchange coupling between partially filled Fe <span><math><msub><mrow><mi>t</mi></mrow><mrow><mn>2</mn><mi>g</mi></mrow></msub></math></span> and Cr <span><math><msub><mrow><mi>e</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>, orbitals. Interestingly, a direct energy band gap (<span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>) of 2.6 eV highlights its potential for photovoltaic and optoelectronic applications, such as <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span> lie in the visible spectrum range. Remarkably, it is found that introducing Pr<span><math><msup><mrow></mrow><mrow><mo>+</mo><mn>3</mn></mrow></msup></math></span> ions at the La<span><math><msup><mrow></mrow><mrow><mo>+</mo><mn>3</mn></mrow></msup></math></span> site does not disrupt the preferred parallel alignment of the Fe and Cr spins, preserving the robust FM state in the system. Alongside, it is revealed that Pr-doping effectively engineers the <span><math><msub><mrow><mi>E</mi></mrow><mrow><mi>g</mi></mrow></msub></math></span>, which varies between 2.74 eV and 2.54 eV, while preserving its direct nature. The total magnetic moment is primarily contributed by the Fe 3<span><math><msup><mrow><mi>d</mi></mrow><mrow><mn>5</mn></mrow></msup></math></span> (4.6 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></span>) and Cr 3<span><math><msup><mrow><mi>d</mi></mrow><mrow><mn>3</mn></mrow></msup></math></span> (3.1 <span><math><msub><mrow><mi>μ</mi></mrow><mrow><mi>B</mi></mrow></msub></math></sp","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114657"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657093","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 : 2026-04-05Epub Date: 2026-03-30DOI: 10.1016/j.commatsci.2026.114667
Silven Stallard , Andre Adam , Guang Yang , Theodore L. Bergman , Xianglin Li
Recent advances in additive manufacturing technology have enabled the use of architected porous materials in several fields of science and engineering. Triply periodic minimal surface (TPMS) structures garner particular interest due to their smooth and regular features that lead to advantageous effective properties for many applications. In this study, five geometric features (tortuosity of the structure, tortuosity of the flow channels, surface area, solid thickness, and channel width) are calculated for 14 congruent TPMS types (Gyroid, D, P, Neovius, C(Y), S, F, C(D), C(S), Y, Y, C(Y), W, C(G)) over 9 porosities. The geometric features of each TPMS type are fit as functions of solid volume fraction. The Uniform Manifold Approximation and Projection (UMAP) algorithm is applied to reduce the dimensionality of the set of best-fit parameters, and then K-Means clustering is used to divide the projection into clusters. This analysis reveals four categories that are reasonable and physically meaningful, which demonstrates the promise of manifold learning approximations paired with clustering for design exploration tasks. Interpretations and recommendations are presented for each of the resulting categories in an attempt to ease the selection process of congruent TPMS types. Specifically, a category consisting of C(Y), C(Y), D, Gyroid, and S is broadly recommended as the first option for most applications when advanced manufacturing techniques such as additive manufacturing are available. Additionally, the F and W types permit no flow and are topologically quite simple, allowing for possible manufacture without use of advanced manufacturing techniques.
{"title":"Categorization of congruent TPMS by geometric features using manifold learning and clustering","authors":"Silven Stallard , Andre Adam , Guang Yang , Theodore L. Bergman , Xianglin Li","doi":"10.1016/j.commatsci.2026.114667","DOIUrl":"10.1016/j.commatsci.2026.114667","url":null,"abstract":"<div><div>Recent advances in additive manufacturing technology have enabled the use of architected porous materials in several fields of science and engineering. Triply periodic minimal surface (TPMS) structures garner particular interest due to their smooth and regular features that lead to advantageous effective properties for many applications. In this study, five geometric features (tortuosity of the structure, tortuosity of the flow channels, surface area, solid thickness, and channel width) are calculated for 14 congruent TPMS types (Gyroid, D, P, Neovius, C(Y), S, F, C(D), C(S), Y, <span><math><mo>±</mo></math></span>Y, C(<span><math><mo>±</mo></math></span>Y), W, C(G)) over 9 porosities. The geometric features of each TPMS type are fit as functions of solid volume fraction. The Uniform Manifold Approximation and Projection (UMAP) algorithm is applied to reduce the dimensionality of the set of best-fit parameters, and then K-Means clustering is used to divide the projection into clusters. This analysis reveals four categories that are reasonable and physically meaningful, which demonstrates the promise of manifold learning approximations paired with clustering for design exploration tasks. Interpretations and recommendations are presented for each of the resulting categories in an attempt to ease the selection process of congruent TPMS types. Specifically, a category consisting of C(Y), C(<span><math><mo>±</mo></math></span>Y), D, Gyroid, and S is broadly recommended as the first option for most applications when advanced manufacturing techniques such as additive manufacturing are available. Additionally, the F and W types permit no flow and are topologically quite simple, allowing for possible manufacture without use of advanced manufacturing techniques.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114667"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657094","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}
One of the effective approaches in material engineering is pressure-induced, which refers to applying external pressure to a material to tailor its properties for specific applications. However, the response of materials to pressure does not show any universal trend, and the parameters controlling this behavior remain insufficiently investigated. Under the spotlights of this scientific gap, the present work tries to define a direct relationship between the atomic structure of materials and their opto-electronic response under applied pressure. The actual work has been initiated using density functional theory (DFT) as implemented in WIEN2k code. It presents the investigation of the pressure-dependent opto-electronic properties of the halide double perovskite Rb₂BCl6 (B = Pt, Se, Sn, Te), with particular focus on the role of their B-site atoms in determining the pressure response. Distinct trends have been revealed: Strong d-orbital involvement in Pt results in robust, pressure-stable insulating phases; flexible electronic structures in Se and Te lead to rapidly decreasing band gaps and potential semiconductor-to-metal transitions; Sn exhibits intermediate behavior, with its band gap widening under pressure. These results highlight a strong structure-property link by demonstrating the critical function of the B-site cation in defining the electrical response of Rb₂BCl6. They also emphasize how pressure-induced tuning and B-site atom substitution can be used to develop, optimize, and design new materials.
{"title":"A comprehensive study on the role of atomic structure in the Pressure-Induced optoelectronic response of Rb2BCl6 (B = Pt, Se, Sn, and Te) double perovskites.","authors":"Mouad Ben-nana, Marouane Archi, Abderrahman Abbassi, Elhadadi Benachir","doi":"10.1016/j.commatsci.2026.114671","DOIUrl":"10.1016/j.commatsci.2026.114671","url":null,"abstract":"<div><div>One of the effective approaches in material engineering is pressure-induced, which refers to applying external pressure to a material to tailor its properties for specific applications. However, the response of materials to pressure does not show any universal trend, and the parameters controlling this behavior remain insufficiently investigated. Under the spotlights of this scientific gap, the present work tries to define a direct relationship between the atomic structure of materials and their opto-electronic response under applied pressure. The actual work has been initiated using density functional theory (DFT) as implemented in WIEN2k code. It presents the investigation of the pressure-dependent opto-electronic properties of the halide double perovskite Rb₂BCl<sub>6</sub> (B = Pt, Se, Sn, Te), with particular focus on the role of their B-site atoms in determining the pressure response. Distinct trends have been revealed: Strong d-orbital involvement in Pt results in robust, pressure-stable insulating phases; flexible electronic structures in Se and Te lead to rapidly decreasing band gaps and potential semiconductor-to-metal transitions; Sn exhibits intermediate behavior, with its band gap widening under pressure. These results highlight a strong structure-property link by demonstrating the critical function of the B-site cation in defining the electrical response of Rb₂BCl<sub>6</sub>. They also emphasize how pressure-induced tuning and B-site atom substitution can be used to develop, optimize, and design new materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114671"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657097","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}
This study employs periodic density functional theory (DFT) calculations to investigate the structural and electronic effects of incorporating Cu2+ ions and Rhodamine B (RhB) as guest molecules into the ZIF-8 metal–organic framework (MOF). Three potential Cu2+ interaction sites in ZIF-8 were examined, revealing alterations in the density of states (DOS), particularly for interactions involving the methylimidazolate rings. RhB was modeled within the ZIF-8 pores, with its electronic impact assessed both alone and in combination with Cu2+. Fragment-based projected DOS (PDOS) and elemental shell analyses for Cu2+@ZIF-8 indicate significant contributions from Cu d- and s-orbitals to the valence band maximum (VBM) and conduction band minimum (CBM). Charge density difference (CDD) plots and Fukui function-derived reactivity indices further reveal electrophilic character at the Cu2+ site, suggesting potential charge-transfer pathways. These computational findings provide a perspective of the Cu2+ influence on the ZIF-8 framework, with small perturbation of the intrinsic electronic structure induced by RhB. The results provide atomic-level insights into the electronic origins of host–guest interactions in MOFs and guide the rational design on modified ZIF-8 structures.
{"title":"Periodic DFT investigation of Cu2+ coordination effects on a rhodamine/ZIF-8 chemical sensor: a ground-state electronic structure study","authors":"Mario Saavedra-Torres , Yoslainy Echevarria-Valdés , Eduardo Schott , Yoan Hidalgo-Rosa , Dayán Paez-Hernandez , Ximena Zarate","doi":"10.1016/j.commatsci.2026.114678","DOIUrl":"10.1016/j.commatsci.2026.114678","url":null,"abstract":"<div><div>This study employs periodic density functional theory (DFT) calculations to investigate the structural and electronic effects of incorporating Cu<sup>2+</sup> ions and Rhodamine B (RhB) as guest molecules into the ZIF-8 metal–organic framework (MOF). Three potential Cu<sup>2+</sup> interaction sites in ZIF-8 were examined, revealing alterations in the density of states (DOS), particularly for interactions involving the methylimidazolate rings. RhB was modeled within the ZIF-8 pores, with its electronic impact assessed both alone and in combination with Cu<sup>2+</sup>. Fragment-based projected DOS (PDOS) and elemental shell analyses for Cu<sup>2+</sup>@ZIF-8 indicate significant contributions from Cu <em>d</em>- and <em>s</em>-orbitals to the valence band maximum (VBM) and conduction band minimum (CBM). Charge density difference (CDD) plots and Fukui function-derived reactivity indices further reveal electrophilic character at the Cu<sup>2+</sup> site, suggesting potential charge-transfer pathways. These computational findings provide a perspective of the Cu<sup>2+</sup> influence on the ZIF-8 framework, with small perturbation of the intrinsic electronic structure induced by RhB. The results provide atomic-level insights into the electronic origins of host–guest interactions in MOFs and guide the rational design on modified ZIF-8 structures.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114678"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657092","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}
Atomic oxygen (AO) in low Earth orbit (LEO) poses a severe erosion threat to silicon carbide (SiC) used in spacecraft thermal protection systems. In this work, large-scale reactive molecular dynamics (RMD) simulations are employed to systematically investigate the AO erosion behaviors of single-crystal SiC with different polytypes, surface terminations, and stacking sequences. The results reveal that surface termination and polytype predominantly control the AO erosion resistance of single-crystal SiC, whereas stacking sequence exerts only a minor influence. From the onset of AO bombardment, the surface termination plays a dominant role: the Si-terminated surface immediately forms a dense and stable SiO₂ passivation layer that drastically suppresses mass loss, whereas the C-terminated surface induces immediately CO/CO₂ release and rapid erosion. Notably, among Si-terminated polytypes, hexagonal 4H-SiC far outperforms cubic 3C-SiC, showing ∼11% higher AO adsorption, ∼57% lower erosion depth under extended exposure, and spontaneous structural rearrangement that effectively delays catastrophic collapse. These findings elucidate the coupled thermo-mechanical-chemical mechanisms underlying AO-induced SiC erosion and provide guidance for the design of spacecraft thermal protection components.
{"title":"Reactive molecular dynamics study of silicon carbide under atomic oxygen exposure: Structural dependence of oxidation and erosion resistance","authors":"Yunxiang Pan , Yonggang Zheng , Hao Ren , Yisong Qiu","doi":"10.1016/j.commatsci.2026.114677","DOIUrl":"10.1016/j.commatsci.2026.114677","url":null,"abstract":"<div><div>Atomic oxygen (AO) in low Earth orbit (LEO) poses a severe erosion threat to silicon carbide (SiC) used in spacecraft thermal protection systems. In this work, large-scale reactive molecular dynamics (RMD) simulations are employed to systematically investigate the AO erosion behaviors of single-crystal SiC with different polytypes, surface terminations, and stacking sequences. The results reveal that surface termination and polytype predominantly control the AO erosion resistance of single-crystal SiC, whereas stacking sequence exerts only a minor influence. From the onset of AO bombardment, the surface termination plays a dominant role: the Si-terminated surface immediately forms a dense and stable SiO₂ passivation layer that drastically suppresses mass loss, whereas the C-terminated surface induces immediately CO/CO₂ release and rapid erosion. Notably, among Si-terminated polytypes, hexagonal 4H-SiC far outperforms cubic 3C-SiC, showing ∼11% higher AO adsorption, ∼57% lower erosion depth under extended exposure, and spontaneous structural rearrangement that effectively delays catastrophic collapse. These findings elucidate the coupled thermo-mechanical-chemical mechanisms underlying AO-induced SiC erosion and provide guidance for the design of spacecraft thermal protection components.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114677"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657098","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 : 2026-04-05Epub Date: 2026-03-29DOI: 10.1016/j.commatsci.2026.114666
Jaekyun Hwang , Taehun Lee , Yonghyuk Lee , Su-Hyun Yoo
Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here, we demonstrate that fine-tuning foundation machine learning potentials (MLPs) significantly improves both computational efficiency and predictive accuracy for surface modeling. While existing universal interatomic potentials (UIPs) have been solely trained and validated on bulk datasets, we extend their applicability to complex and scientifically significant unary, binary, and ternary surface systems. We systematically compare models trained from scratch, zero-shot inference, conventional fine-tuning, and multi-head fine-tuning approach that enhances transferability and mitigates catastrophic forgetting. Fine-tuning consistently reduces prediction errors with orders-of-magnitude fewer training configurations, and multi-head fine-tuning delivers robust and generalizable predictions even for materials beyond the initial training domain. These findings offer practical guidance for leveraging pre-trained MLPs to accelerate surface modeling and highlight a scalable path toward data-efficient, next-generation atomic-scale simulations in computational materials science.
{"title":"Fine-tuning bulk-oriented universal interatomic potentials for surfaces: accuracy, efficiency, and forgetting control","authors":"Jaekyun Hwang , Taehun Lee , Yonghyuk Lee , Su-Hyun Yoo","doi":"10.1016/j.commatsci.2026.114666","DOIUrl":"10.1016/j.commatsci.2026.114666","url":null,"abstract":"<div><div>Accurate prediction of surface energies and stabilities is essential for materials design, yet first-principles calculations remain computationally expensive and most existing interatomic potentials are trained only on bulk systems. Here, we demonstrate that fine-tuning foundation machine learning potentials (MLPs) significantly improves both computational efficiency and predictive accuracy for surface modeling. While existing universal interatomic potentials (UIPs) have been solely trained and validated on bulk datasets, we extend their applicability to complex and scientifically significant unary, binary, and ternary surface systems. We systematically compare models trained from scratch, zero-shot inference, conventional fine-tuning, and multi-head fine-tuning approach that enhances transferability and mitigates catastrophic forgetting. Fine-tuning consistently reduces prediction errors with orders-of-magnitude fewer training configurations, and multi-head fine-tuning delivers robust and generalizable predictions even for materials beyond the initial training domain. These findings offer practical guidance for leveraging pre-trained MLPs to accelerate surface modeling and highlight a scalable path toward data-efficient, next-generation atomic-scale simulations in computational materials science.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114666"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657099","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 : 2026-04-05Epub Date: 2026-03-30DOI: 10.1016/j.commatsci.2026.114668
Jianpeng Mi , Junyi Fan , Tong Liu , Congyi Li
Refractory high-entropy alloys (RHEAs) have attracted considerable interest in the field of nuclear materials owing to their balanced mechanical properties and promising radiation resistance. Recent studies suggest that the addition of vanadium (V) may further improve the performance of molybdenum-based RHEAs. However, incorporating V may also introduce complexities in chemical short-range order (CSRO), the effects of which on radiation stability remain poorly understood. In the present study, the radiation response of Mo₇₂W₁₃Ta₁₀Ti₂.₅Zr₂.₅ and V₅Mo₆₇W₁₃Ta₁₀Ti₂.₅Zr₂.₅ was investigated via theoretical modelling of displacement cascades induced by fission/fusion neutrons with primary knock-on atom (PKA) energies ranging from 10 keV to 50 keV. Simulation results indicate that the post-irradiation CSRO state is influenced by the energy of the displacement cascades. Detailed defect analysis following cascade simulations revealed that although V constitutes only 5 at.% of the alloy, it contributes to approximately half of all interstitial defects due to its lower formation energy. The introduction of V increases the overall number of radiation-induced defects; however, it also suppresses the formation of large interstitial clusters and dislocation loops as a result of higher interstitial migration energy. Our simulation results also suggest that CSRO does not necessarily promote sluggish diffusion in RHEAs. Reduced vacancy migration energy was observed in ordered V₅Mo₆₇W₁₃Ta₁₀Ti₂.₅Zr₂.₅ compared to the random alloy counterpart.
{"title":"Impact of chemical short-range ordering and V addition on radiation stability of refractory high entropy alloys","authors":"Jianpeng Mi , Junyi Fan , Tong Liu , Congyi Li","doi":"10.1016/j.commatsci.2026.114668","DOIUrl":"10.1016/j.commatsci.2026.114668","url":null,"abstract":"<div><div>Refractory high-entropy alloys (RHEAs) have attracted considerable interest in the field of nuclear materials owing to their balanced mechanical properties and promising radiation resistance. Recent studies suggest that the addition of vanadium (V) may further improve the performance of molybdenum-based RHEAs. However, incorporating V may also introduce complexities in chemical short-range order (CSRO), the effects of which on radiation stability remain poorly understood. In the present study, the radiation response of Mo₇₂W₁₃Ta₁₀Ti₂.₅Zr₂.₅ and V₅Mo₆₇W₁₃Ta₁₀Ti₂.₅Zr₂.₅ was investigated <em>via</em> theoretical modelling of displacement cascades induced by fission/fusion neutrons with primary knock-on atom (PKA) energies ranging from 10 keV to 50 keV. Simulation results indicate that the post-irradiation CSRO state is influenced by the energy of the displacement cascades. Detailed defect analysis following cascade simulations revealed that although V constitutes only 5 at.% of the alloy, it contributes to approximately half of all interstitial defects due to its lower formation energy. The introduction of V increases the overall number of radiation-induced defects; however, it also suppresses the formation of large interstitial clusters and dislocation loops as a result of higher interstitial migration energy. Our simulation results also suggest that CSRO does not necessarily promote sluggish diffusion in RHEAs. Reduced vacancy migration energy was observed in ordered V₅Mo₆₇W₁₃Ta₁₀Ti₂.₅Zr₂.₅ compared to the random alloy counterpart.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114668"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657104","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}
The mechanical behavior of the gas diffusion layer (GDL) in Proton Exchange Membrane Fuel Cells is a critical factor influencing fuel cell efficiency, especially under the heterogeneous compression conditions encountered in practical applications. This study presents a novel finite element model for simulating the response of carbon paper type GDLs under both uniform and patterned compressive loads at the fiber-scale. First, a stochastic algorithm allows generating a fiber microstructure that reflects the characteristics of the GDL. Next, an explicit solver simulates uniform and heterogeneous compression at the microscale, with a novel hardening elastoplastic model proposed for fiber-to-fiber junction based on both microstructural observations and GDL macroscopic behavior. The results show that the model effectively captures key experimental observations. On the one hand, it accurately predicts the general non-linear mechanical behavior, densification at high compression levels and unloading stiffness for uniform loading. On the other hand, the model can qualitatively reproduce the effect of pattern size under heterogeneous compression as observed in experiments. These findings shed new light on the impact of microstructural rearrangement on the overall mechanical response.
{"title":"Finite element modeling of the gas diffusion layer compression at the fibrous scale","authors":"Tristan Le Carre , Christophe Bouvet , Jean-François Blachot , Jean-Philippe Poirot-Crouvezier , Jérôme Laurencin","doi":"10.1016/j.commatsci.2026.114672","DOIUrl":"10.1016/j.commatsci.2026.114672","url":null,"abstract":"<div><div>The mechanical behavior of the gas diffusion layer (GDL) in Proton Exchange Membrane Fuel Cells is a critical factor influencing fuel cell efficiency, especially under the heterogeneous compression conditions encountered in practical applications. This study presents a novel finite element model for simulating the response of carbon paper type GDLs under both uniform and patterned compressive loads at the fiber-scale. First, a stochastic algorithm allows generating a fiber microstructure that reflects the characteristics of the GDL. Next, an explicit solver simulates uniform and heterogeneous compression at the microscale, with a novel hardening elastoplastic model proposed for fiber-to-fiber junction based on both microstructural observations and GDL macroscopic behavior. The results show that the model effectively captures key experimental observations. On the one hand, it accurately predicts the general non-linear mechanical behavior, densification at high compression levels and unloading stiffness for uniform loading. On the other hand, the model can qualitatively reproduce the effect of pattern size under heterogeneous compression as observed in experiments. These findings shed new light on the impact of microstructural rearrangement on the overall mechanical response.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114672"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657100","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 : 2026-04-05Epub Date: 2026-03-30DOI: 10.1016/j.commatsci.2026.114656
Chen Yang , Siyuan Yang , Yan He , Lin Fan , Xingjun Gao , Meiling Tang , Jingting Sun
To improve the defect detection performance on silicon carbide wafers, this study proposes an optimized YOLOv8 algorithm, named ESN-YOLOv8. This method achieves a synergistic optimization of detection accuracy and model efficiency by introducing an EMA attention module, a Slim-Neck lightweight neck network based on GSConv, and a WIoU bounding box loss function. The research results show that the model training process is stable and does not exhibit overfitting or underfitting. While maintaining a high recall rate, the detection accuracy and average precision (mAP50) are effectively improved. Ablation experiments verify the effectiveness and synergy of each improvement module. Compared to YOLOv8 and other classic algorithms, this algorithm shows significant improvements in multiple metrics: precision increased by 2.9%, recall rate increased by 0.5%, mAP50 increased by 4.6%, while the computational complexity (FLOPs) decreased by 14.8%, the number of parameters (Params) decreased by 20%, and the model weight (Weights) decreased by 15.9%. In addition, the ESN-YOLOv8 algorithm can more accurately focus on defect areas and significantly enhance the ability to capture micro-defect features. While achieving high-precision detection, the ESN-YOLOv8 algorithm significantly reduces model complexity, achieving an effective balance between accuracy and lightweight, and has good generalization ability and potential for practical applications.
{"title":"Research on defect detection performance of silicon carbide wafer surface based on ESN-YOLOv8 algorithm","authors":"Chen Yang , Siyuan Yang , Yan He , Lin Fan , Xingjun Gao , Meiling Tang , Jingting Sun","doi":"10.1016/j.commatsci.2026.114656","DOIUrl":"10.1016/j.commatsci.2026.114656","url":null,"abstract":"<div><div>To improve the defect detection performance on silicon carbide wafers, this study proposes an optimized YOLOv8 algorithm, named ESN-YOLOv8. This method achieves a synergistic optimization of detection accuracy and model efficiency by introducing an EMA attention module, a Slim-Neck lightweight neck network based on GSConv, and a WIoU bounding box loss function. The research results show that the model training process is stable and does not exhibit overfitting or underfitting. While maintaining a high recall rate, the detection accuracy and average precision (mAP50) are effectively improved. Ablation experiments verify the effectiveness and synergy of each improvement module. Compared to YOLOv8 and other classic algorithms, this algorithm shows significant improvements in multiple metrics: precision increased by 2.9%, recall rate increased by 0.5%, mAP50 increased by 4.6%, while the computational complexity (FLOPs) decreased by 14.8%, the number of parameters (Params) decreased by 20%, and the model weight (Weights) decreased by 15.9%. In addition, the ESN-YOLOv8 algorithm can more accurately focus on defect areas and significantly enhance the ability to capture micro-defect features. While achieving high-precision detection, the ESN-YOLOv8 algorithm significantly reduces model complexity, achieving an effective balance between accuracy and lightweight, and has good generalization ability and potential for practical applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"268 ","pages":"Article 114656"},"PeriodicalIF":3.3,"publicationDate":"2026-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147657188","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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