Pub Date : 2023-04-28DOI: 10.1080/14786435.2023.2203955
D. Kharchenko, V. Kharchenko, Olha M. Shchokotova, Lu Wu
ABSTRACT We present a generalised approach for describing the universal dynamics and statistical properties of fission gas bubble growth in amorphous systems, using as an example. We examine the scaling properties of both the growth and coalescence regimes of bubble growth, and find that the scaling exponents in these regimes are controlled by the fission rate and temperature. The nucleation regime is characterised by a growth exponent close to 1/2, while the coalescence regime is characterised by a growth exponent around 1/3. We show that the statistical distribution over bubble size is of a universal character. Analytical results are verified by numerical simulations and clarified with experimental data. This study provides insight into the kinetics of fission gas bubble growth in amorphous systems.
{"title":"Scaling dynamics and universality of fission-gas-bubble growth in amorphous systems","authors":"D. Kharchenko, V. Kharchenko, Olha M. Shchokotova, Lu Wu","doi":"10.1080/14786435.2023.2203955","DOIUrl":"https://doi.org/10.1080/14786435.2023.2203955","url":null,"abstract":"ABSTRACT We present a generalised approach for describing the universal dynamics and statistical properties of fission gas bubble growth in amorphous systems, using as an example. We examine the scaling properties of both the growth and coalescence regimes of bubble growth, and find that the scaling exponents in these regimes are controlled by the fission rate and temperature. The nucleation regime is characterised by a growth exponent close to 1/2, while the coalescence regime is characterised by a growth exponent around 1/3. We show that the statistical distribution over bubble size is of a universal character. Analytical results are verified by numerical simulations and clarified with experimental data. This study provides insight into the kinetics of fission gas bubble growth in amorphous systems.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"82 1","pages":"1311 - 1327"},"PeriodicalIF":1.6,"publicationDate":"2023-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85596615","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-04-20DOI: 10.1080/14786435.2023.2197299
Nitzan Mizrahi, O. Kastner, R. Shneck
ABSTRACT This contribution investigates the nucleation of martensitic transformations in the bulk of austenitic single crystals. The transformation is associated with a decrease in the potential energy that is the driving force for the transformation. The coordinated atom displacements, which generate the martensite, produce large elastic strains in the material, which are associated with an elastic energy that opposes the transformation. A thermodynamic nucleation criterion for this type of transformations is derived. The criterion is evaluated by the method of static lattice relaxation for homogeneous nucleation in an atomistic 2D model material. The potential energy of martensitic clusters of different sizes and shapes, embedded in a stabilised austenitic matrix are calculated. The results exhibit non-monotonous progressions of the potential energy with the cluster size. This indicates that the elastic strain energy scales non-linearly with the size to allow the formation of local energy maxima at critical cluster sizes, interpreted as nucleation barriers. These barriers separate domains of stability from domains of instability in the configurations space, similar to Kelvin's classical theory of spherical fluid phase nucleation. The critical nuclei sizes are in the order of 100–150 unit cells, and their shapes are plate-like with long dimension parallel to the shear direction. The critical size of twinned clusters decreases with the twinning multiplicity.
{"title":"Static investigation of martensitic nucleation criticality in an atomistic model material","authors":"Nitzan Mizrahi, O. Kastner, R. Shneck","doi":"10.1080/14786435.2023.2197299","DOIUrl":"https://doi.org/10.1080/14786435.2023.2197299","url":null,"abstract":"ABSTRACT This contribution investigates the nucleation of martensitic transformations in the bulk of austenitic single crystals. The transformation is associated with a decrease in the potential energy that is the driving force for the transformation. The coordinated atom displacements, which generate the martensite, produce large elastic strains in the material, which are associated with an elastic energy that opposes the transformation. A thermodynamic nucleation criterion for this type of transformations is derived. The criterion is evaluated by the method of static lattice relaxation for homogeneous nucleation in an atomistic 2D model material. The potential energy of martensitic clusters of different sizes and shapes, embedded in a stabilised austenitic matrix are calculated. The results exhibit non-monotonous progressions of the potential energy with the cluster size. This indicates that the elastic strain energy scales non-linearly with the size to allow the formation of local energy maxima at critical cluster sizes, interpreted as nucleation barriers. These barriers separate domains of stability from domains of instability in the configurations space, similar to Kelvin's classical theory of spherical fluid phase nucleation. The critical nuclei sizes are in the order of 100–150 unit cells, and their shapes are plate-like with long dimension parallel to the shear direction. The critical size of twinned clusters decreases with the twinning multiplicity.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"49 1","pages":"1247 - 1278"},"PeriodicalIF":1.6,"publicationDate":"2023-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88471813","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-04-20DOI: 10.1080/14786435.2023.2198779
H. Sari, S. Sakiroglu, E. Kasapoglu, C. Duque
ABSTRACT We present the numerical results obtained by the two-dimensional diagonalisation method concerning the anisotropy and internuclear distance dependence of the electronic structure, total energy and diamagnetic susceptibility of an artificial hydrogen molecule ion confined in the quantum dot (QD). We have demonstrated the existence of the tunability of the diamagnetic susceptibility and energy levels of the complex by adjusting the QD size, distance between the impurity atoms and the anisotropy of the QD. Consequently, results reveal that a precise tuning of the electronic states and diamagnetic susceptibility of the system can be achieved by proper control of the anisotropy.
{"title":"Diamagnetic susceptibility of an artificial hydrogen molecule ion DD2 + confined to quantum dots: effects of anisotropy","authors":"H. Sari, S. Sakiroglu, E. Kasapoglu, C. Duque","doi":"10.1080/14786435.2023.2198779","DOIUrl":"https://doi.org/10.1080/14786435.2023.2198779","url":null,"abstract":"ABSTRACT We present the numerical results obtained by the two-dimensional diagonalisation method concerning the anisotropy and internuclear distance dependence of the electronic structure, total energy and diamagnetic susceptibility of an artificial hydrogen molecule ion confined in the quantum dot (QD). We have demonstrated the existence of the tunability of the diamagnetic susceptibility and energy levels of the complex by adjusting the QD size, distance between the impurity atoms and the anisotropy of the QD. Consequently, results reveal that a precise tuning of the electronic states and diamagnetic susceptibility of the system can be achieved by proper control of the anisotropy.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"48 1","pages":"1293 - 1309"},"PeriodicalIF":1.6,"publicationDate":"2023-04-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81292307","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-04-14DOI: 10.1080/14786435.2023.2198268
Ayyoub Bezzalla, M. Elchikh, N. Iles
ABSTRACT In this paper, we report a density functional theory (DFT) calculation study based on the full potential linear augmented plane wave (FP-LAPW) to investigate the effect of Fe incorporation in hexagonal BaTiO3 with a high Fe content : BaTi0.5Fe0.5O3.We discuss the structural, mechanical, electronic and magnetic properties as well as the spontaneous electrical polarisation P. The partial Fe substitution in BaTiO3 conserves and doubles its initial polarisation value from 0.12 to 0.25 C/m2. In contrast to nonmagnetic BaTiO3, we observe a net magnetic moment of 6.0 μB/formula unit. But, when the strong correlations among d electrons of Fe atoms are taken into account, the total magnetic is increasing and is equal to 10 μB/formula unit, due to a net increasing of magnetic moment of Fe atoms. Therefore, the coexistence of spontaneous electrical polarisation P along with a magnetic moment leads to a new and interesting multiferroic behaviour. We also observe a half-metallic behaviour in which spin down bands structure shows metallic character whereas spin up bands structure shows semi-conductor character with an energy gap of 1.48 eV. This reveals that the multiferroic BaTi0.5Fe0.5O3 could be potential candidate for spintronics devices.
{"title":"Multiferroic and half-metallic character of hexagonal BaTi0.5Fe0.5O3: DFT based calculation","authors":"Ayyoub Bezzalla, M. Elchikh, N. Iles","doi":"10.1080/14786435.2023.2198268","DOIUrl":"https://doi.org/10.1080/14786435.2023.2198268","url":null,"abstract":"ABSTRACT In this paper, we report a density functional theory (DFT) calculation study based on the full potential linear augmented plane wave (FP-LAPW) to investigate the effect of Fe incorporation in hexagonal BaTiO3 with a high Fe content : BaTi0.5Fe0.5O3.We discuss the structural, mechanical, electronic and magnetic properties as well as the spontaneous electrical polarisation P. The partial Fe substitution in BaTiO3 conserves and doubles its initial polarisation value from 0.12 to 0.25 C/m2. In contrast to nonmagnetic BaTiO3, we observe a net magnetic moment of 6.0 μB/formula unit. But, when the strong correlations among d electrons of Fe atoms are taken into account, the total magnetic is increasing and is equal to 10 μB/formula unit, due to a net increasing of magnetic moment of Fe atoms. Therefore, the coexistence of spontaneous electrical polarisation P along with a magnetic moment leads to a new and interesting multiferroic behaviour. We also observe a half-metallic behaviour in which spin down bands structure shows metallic character whereas spin up bands structure shows semi-conductor character with an energy gap of 1.48 eV. This reveals that the multiferroic BaTi0.5Fe0.5O3 could be potential candidate for spintronics devices.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"35 1","pages":"1279 - 1292"},"PeriodicalIF":1.6,"publicationDate":"2023-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87206280","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-04-12DOI: 10.1080/14786435.2023.2193911
A. Abjaou, R. Masrour, E. Hlil
ABSTRACT The high-entropy alloy (Al25Fe30Mn25Ni20)1−x Nd x (all in at.%) (AlFeMnNi)1−x Nd x ) was prepared by vacuum arc melting (AM) and casting method (CM). X-Ray Diffraction (XRD) and Scanning Electron Microscopy, transmission electron microscope and Integrated Energy-Dispersive X-ray spectroscopy were used to study the structure of our system. The (Al25Fe30Mn25Ni20)1−x Nd x crystallises in a Face-centred cube and centred cubic (BCC), depending on the x (x = 0.00, x = 0.01 at.% Nd). The increase of Neodymium (0.01 at.% Nd) content results in the formation of BCC structure. The chemical composition analysis of FCC and BCC crystal structures, their lattice constants demonstrate that the formation of a single BCC solid solution between 760°C and 1480°C. The Korringa–Kohn–Rostoker Method and Green's function combined with coherent potential approximation were used to study the magnetoelectronic properties of (Al25Fe30Mn25Ni20)1−x Nd x . We have obtained the value optimised of lattice parameter 2.9 Å and it is near to that obtained by experimental value using High Score programme and results XRD experimental.
{"title":"Experimental and simulation study of microstructure and magnetic properties of (AlFeMnNi)1−x Nd x","authors":"A. Abjaou, R. Masrour, E. Hlil","doi":"10.1080/14786435.2023.2193911","DOIUrl":"https://doi.org/10.1080/14786435.2023.2193911","url":null,"abstract":"ABSTRACT The high-entropy alloy (Al25Fe30Mn25Ni20)1−x Nd x (all in at.%) (AlFeMnNi)1−x Nd x ) was prepared by vacuum arc melting (AM) and casting method (CM). X-Ray Diffraction (XRD) and Scanning Electron Microscopy, transmission electron microscope and Integrated Energy-Dispersive X-ray spectroscopy were used to study the structure of our system. The (Al25Fe30Mn25Ni20)1−x Nd x crystallises in a Face-centred cube and centred cubic (BCC), depending on the x (x = 0.00, x = 0.01 at.% Nd). The increase of Neodymium (0.01 at.% Nd) content results in the formation of BCC structure. The chemical composition analysis of FCC and BCC crystal structures, their lattice constants demonstrate that the formation of a single BCC solid solution between 760°C and 1480°C. The Korringa–Kohn–Rostoker Method and Green's function combined with coherent potential approximation were used to study the magnetoelectronic properties of (Al25Fe30Mn25Ni20)1−x Nd x . We have obtained the value optimised of lattice parameter 2.9 Å and it is near to that obtained by experimental value using High Score programme and results XRD experimental.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"67 1","pages":"1177 - 1190"},"PeriodicalIF":1.6,"publicationDate":"2023-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81081511","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-04-12DOI: 10.1080/14786435.2023.2195703
P. Sujith, S. Parne, P. Predeep
ABSTRACT Caesium-based mixed halide perovskite single crystals, CsPbBr3-xIx, are shown to be good candidates for many optoelectronic applications under ambient conditions. The partial substitution of iodine into the bromine sites of CsPbBr3 single crystal makes attractive effects in optical and structural properties as well as their thermal and phase stability. Herein, the Inverse Temperature Crystallization (ITC) method has been utilised to grow high-quality, large, and single-phase single crystals of CsPbBr2.4I0.6 perovskites. The iodine doping is found to result in improved purity, thermal, phase, and atmospheric stability of the single crystal and helped to tune the band gap. Further, there is a conspicuous decrease in the defect density with iodine doping. Thus the present study establishes iodine doping as a facile route to grow CsPbBr3 single crystals with overall stability and improved defect density with a broad absorption spectrum, that point toward extended optoelectronic and photovoltaic applications. GRAPHICAL ABSTRACT
{"title":"Iodine doping of CsPbBr3: toward highly stable and clean perovskite single crystals for optoelectronic applications","authors":"P. Sujith, S. Parne, P. Predeep","doi":"10.1080/14786435.2023.2195703","DOIUrl":"https://doi.org/10.1080/14786435.2023.2195703","url":null,"abstract":"ABSTRACT Caesium-based mixed halide perovskite single crystals, CsPbBr3-xIx, are shown to be good candidates for many optoelectronic applications under ambient conditions. The partial substitution of iodine into the bromine sites of CsPbBr3 single crystal makes attractive effects in optical and structural properties as well as their thermal and phase stability. Herein, the Inverse Temperature Crystallization (ITC) method has been utilised to grow high-quality, large, and single-phase single crystals of CsPbBr2.4I0.6 perovskites. The iodine doping is found to result in improved purity, thermal, phase, and atmospheric stability of the single crystal and helped to tune the band gap. Further, there is a conspicuous decrease in the defect density with iodine doping. Thus the present study establishes iodine doping as a facile route to grow CsPbBr3 single crystals with overall stability and improved defect density with a broad absorption spectrum, that point toward extended optoelectronic and photovoltaic applications. GRAPHICAL ABSTRACT","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"573 1","pages":"1213 - 1231"},"PeriodicalIF":1.6,"publicationDate":"2023-04-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86286887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-04-05DOI: 10.1080/14786435.2023.2196451
Xin Zhang, Zhengbing Meng, Ying Zhou, Yuanyu Chen, Yuxiang Li
ABSTRACT The effect of quench–polish–quench (QPQ) nitriding temperature and rare earth yttrium (Y) content on the microstructure and properties of Q235 steel was investigated. The nitriding layer is divided into an oxide layer (Li2Fe3O4 and Fe3O4), a compound layer (Fe3N), a diffusion layer, the addition of Y effectively increased the steel performance after nitriding, but too much rare earth yttrium will inhibit the nitriding effect. The thickness of nitriding layer of Q235 carbon steel increased and then decreased with the increasing of rare earth Y content, and the thickest nitride layer was obtained using 2%Y at 580°C. The best hardness and corrosion resistance was obtained using 2% Y at 565°C.
{"title":"Research on QPQ rare earth nitriding process on properties of Q235 carbon steel","authors":"Xin Zhang, Zhengbing Meng, Ying Zhou, Yuanyu Chen, Yuxiang Li","doi":"10.1080/14786435.2023.2196451","DOIUrl":"https://doi.org/10.1080/14786435.2023.2196451","url":null,"abstract":"ABSTRACT The effect of quench–polish–quench (QPQ) nitriding temperature and rare earth yttrium (Y) content on the microstructure and properties of Q235 steel was investigated. The nitriding layer is divided into an oxide layer (Li2Fe3O4 and Fe3O4), a compound layer (Fe3N), a diffusion layer, the addition of Y effectively increased the steel performance after nitriding, but too much rare earth yttrium will inhibit the nitriding effect. The thickness of nitriding layer of Q235 carbon steel increased and then decreased with the increasing of rare earth Y content, and the thickest nitride layer was obtained using 2%Y at 580°C. The best hardness and corrosion resistance was obtained using 2% Y at 565°C.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"18 1","pages":"1232 - 1246"},"PeriodicalIF":1.6,"publicationDate":"2023-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"82887389","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-03-30DOI: 10.1080/14786435.2023.2191018
G. Cao, Ruixiang Li, Shuang Zhang, Hao Wang, Yuanxiang Zhang
ABSTRACT The twin-roll strip casting (TRSC) process was introduced because of its sub-rapid solidification characteristics, and the element segregation and ageing precipitation of the Cu-6Ni-1.4Si-0.1Cr alloy were studied. The results are as follows: TRSC can effectively refine grain size and inhibit the segregation of the Cu-6Ni-1.4Si-0.1Cr alloy. Two types of precipitates are formed mainly during the ageing process: disk-shaped δ-Ni2Si and rod-shaped β-Ni3Si. The comprehensive properties of the alloy are improved, and the precipitation strengthening mechanism is either from the dislocation shearing mechanism or the Orowan mechanism in different stages of ageing. The Cu-6Ni-1.4Si-0.1Cr alloy achieves optimum performance after ageing at 350°C for 4 h, where the tensile strength and conductivity are 1112 MPa and 27.35% IACS, respectively. The Avrami equations were established for the alloy to describe the kinetics of phase transformation and electrical conductivity during ageing, and the calculated results are consistent with the experimental data.
{"title":"Microstructure evolution and precipitation behaviour of the Cu-Ni-Si-Cr alloy based on twin-roll strip casting","authors":"G. Cao, Ruixiang Li, Shuang Zhang, Hao Wang, Yuanxiang Zhang","doi":"10.1080/14786435.2023.2191018","DOIUrl":"https://doi.org/10.1080/14786435.2023.2191018","url":null,"abstract":"ABSTRACT The twin-roll strip casting (TRSC) process was introduced because of its sub-rapid solidification characteristics, and the element segregation and ageing precipitation of the Cu-6Ni-1.4Si-0.1Cr alloy were studied. The results are as follows: TRSC can effectively refine grain size and inhibit the segregation of the Cu-6Ni-1.4Si-0.1Cr alloy. Two types of precipitates are formed mainly during the ageing process: disk-shaped δ-Ni2Si and rod-shaped β-Ni3Si. The comprehensive properties of the alloy are improved, and the precipitation strengthening mechanism is either from the dislocation shearing mechanism or the Orowan mechanism in different stages of ageing. The Cu-6Ni-1.4Si-0.1Cr alloy achieves optimum performance after ageing at 350°C for 4 h, where the tensile strength and conductivity are 1112 MPa and 27.35% IACS, respectively. The Avrami equations were established for the alloy to describe the kinetics of phase transformation and electrical conductivity during ageing, and the calculated results are consistent with the experimental data.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"285 1","pages":"1071 - 1089"},"PeriodicalIF":1.6,"publicationDate":"2023-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"78483160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
ABSTRACT Janus transition metal dichalcogenides (TMDCs) type two-dimensional materials have been widely studied because of their unique asymmetrical structures and properties. In the preparation of Janus TMDCs, replacing the top layer S atoms of MoS2 with H atoms could yield unique Janus MoSH, which has been scarcely reported. In this work, the electronic, mechanical and piezoelectric properties of Janus MoSH are systematically studied using first principles calculations for the first time. The band structure of Janus MoSH is of metallic nature with two bands crossing the Fermi level. This material has a stable structure, and the Poison ratio ν > 1/3 indicates the good ductility. The relatively higher piezoelectric coefficients, e11 of −4.27 × 10−10 C/m and d11 of −5.09 pm/V for Janus MoSH, compared with the typical piezoelectric semiconductor materials MoS2 (3.64 × 10−10 C/m and 3.73 pm/V, respectively) may reflect suitable piezoelectric effect in the former. The above calculations may show that Janus MoSH would be potentially adopted as efficient sensors and piezoelectric components.
{"title":"First-principles study of electronic, mechanical and piezoelectric properties of Janus MoSH","authors":"Yu-Pu He, Shao-yi Wu, Jia-Xing Guo, Qi-Hang Qiu, Tian-Hao Guo","doi":"10.1080/14786435.2023.2192053","DOIUrl":"https://doi.org/10.1080/14786435.2023.2192053","url":null,"abstract":"ABSTRACT Janus transition metal dichalcogenides (TMDCs) type two-dimensional materials have been widely studied because of their unique asymmetrical structures and properties. In the preparation of Janus TMDCs, replacing the top layer S atoms of MoS2 with H atoms could yield unique Janus MoSH, which has been scarcely reported. In this work, the electronic, mechanical and piezoelectric properties of Janus MoSH are systematically studied using first principles calculations for the first time. The band structure of Janus MoSH is of metallic nature with two bands crossing the Fermi level. This material has a stable structure, and the Poison ratio ν > 1/3 indicates the good ductility. The relatively higher piezoelectric coefficients, e11 of −4.27 × 10−10 C/m and d11 of −5.09 pm/V for Janus MoSH, compared with the typical piezoelectric semiconductor materials MoS2 (3.64 × 10−10 C/m and 3.73 pm/V, respectively) may reflect suitable piezoelectric effect in the former. The above calculations may show that Janus MoSH would be potentially adopted as efficient sensors and piezoelectric components.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"18 1","pages":"1198 - 1212"},"PeriodicalIF":1.6,"publicationDate":"2023-03-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85327567","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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 : 2023-03-25DOI: 10.1080/14786435.2023.2184878
Arpan Das
ABSTRACT The fractal dimension of a micrograph is a quantitative parameter of its geometric patterns' complexity, morphological irregularities and characteristics in their spatial arrangements and configurations. Material defects growing during fatigue process are described in terms of . The experimental assessment of fractal dimensions of the novel flaky electron fractographs comprising the 3D planar topography of branched secondary cracks with distinctively oriented striations' and tearing ridges' on the ‘fatigue crack propagation area’ in three different Zr–Nb alloys have been carried out and correlated with their corresponding low cycle fatigue responses at different temperatures. Image texture analysis has also been implemented to understand the relative ‘energy generation’ of the hierarchical fatigue crack propagation during process of these materials as a function of test temperature. The detail invasive fractal character and chaos of these crack/striations' and tearing ridge morphologies after have been convincingly revealed.
{"title":"Fractal fatigue crack","authors":"Arpan Das","doi":"10.1080/14786435.2023.2184878","DOIUrl":"https://doi.org/10.1080/14786435.2023.2184878","url":null,"abstract":"ABSTRACT The fractal dimension of a micrograph is a quantitative parameter of its geometric patterns' complexity, morphological irregularities and characteristics in their spatial arrangements and configurations. Material defects growing during fatigue process are described in terms of . The experimental assessment of fractal dimensions of the novel flaky electron fractographs comprising the 3D planar topography of branched secondary cracks with distinctively oriented striations' and tearing ridges' on the ‘fatigue crack propagation area’ in three different Zr–Nb alloys have been carried out and correlated with their corresponding low cycle fatigue responses at different temperatures. Image texture analysis has also been implemented to understand the relative ‘energy generation’ of the hierarchical fatigue crack propagation during process of these materials as a function of test temperature. The detail invasive fractal character and chaos of these crack/striations' and tearing ridge morphologies after have been convincingly revealed.","PeriodicalId":19856,"journal":{"name":"Philosophical Magazine","volume":"44 1","pages":"1048 - 1070"},"PeriodicalIF":1.6,"publicationDate":"2023-03-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83686043","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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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