Computational Materials Science最新文献

{"title":"Probing the structural evolution, electronic and spectral properties of bimetallic K2Mgn clusters: A DFT study","authors":"Yu Bo Gao ,&nbsp;Lan Hui Huang ,&nbsp;Xin Bo Tian ,&nbsp;Shu Tong Zhang ,&nbsp;Hai Jun Hou ,&nbsp;Zhi Feng Yin ,&nbsp;Ya Ru Zhao","doi":"10.1016/j.commatsci.2025.114057","DOIUrl":"10.1016/j.commatsci.2025.114057","url":null,"abstract":"<div><div>We report a systemic exploration to determine the global minimum geometries of the K₂Mg<em>_n</em> (<em>n</em> = 1–12) clusters. This is accomplished by utilizing the CALYPSO code for geometric prediction, subsequently refined through DFT-based optimization. The results reveal a structural transition from planar to three-dimensional framework at <em>n</em> = 3, followed by the formation of a hollow cage-like structure at <em>n</em> = 8. This transition occurs slightly later compared to pure Mg clusters. The convex site is identified as the preferred localization point for K atoms within these structures. Additionally, there is a charge transfer from K to Mg, providing evidence for <em>sp</em> hybridization within the clusters. The stability study shows the outstanding stability of K₂Mg₃ and K₂Mg₉, which can be attributed to the closed-shell configurations of 1S²1P⁶ and 1S²1P⁶1D¹⁰2S². Analysis of bonding characteristics highlights the delocalization of bonds in K₂Mg₃ and K₂Mg₉, in which there is much weaker K-Mg interaction than the Mg-Mg interaction. Finally, a comprehensive evaluation of the spectral properties, as characterized by IR and Raman spectroscopy, has been investigated.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114057"},"PeriodicalIF":3.1,"publicationDate":"2025-06-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322187","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}

{"title":"Grain growth in thin films – When the third dimension matters","authors":"Dana Zöllner ,&nbsp;Wolfgang Pantleon","doi":"10.1016/j.commatsci.2025.114055","DOIUrl":"10.1016/j.commatsci.2025.114055","url":null,"abstract":"<div><div>The tendency for lowering Gibbs free energy drives the complex three-dimensional process of grain boundary motion. The evolution of the grain structure is governed by the interplay between the preservation of the local balance in the grain boundary network with respect to, for example, dihedral angles along triple lines, and the overall volume conservation. Grain growth has traditionally been studied primarily in two dimensions. Experimental analyses of two-dimensional sections have been conducted, and corresponding numerical simulations in two dimensions have been performed. Such two-dimensional simulations have persisted for thin films up until recently. We demonstrate that the three-dimensional grain boundary motion in thin films cannot be modeled by two-dimensional considerations. In order to achieve that goal, we discuss the evolution of a three-dimensional grain structure in a highly textured thin film with one particularly large grain added. The migration of its boundary depends strongly on both, the location of the particular grain and the morphology of the matrix grains. Such a dependence can indeed only be captured in three dimensions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114055"},"PeriodicalIF":3.1,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313158","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}

{"title":"Mechanistic investigation of alloying elements Cr, Ni, Ti doping effects on TiC/Fe interfacial properties","authors":"Yaochen Shi,&nbsp;Yankai Rong,&nbsp;Chaoqun Wang,&nbsp;Xiaolong Xu,&nbsp;Shicheng Zhao,&nbsp;Yufei Nie,&nbsp;Ning Ding","doi":"10.1016/j.commatsci.2025.114056","DOIUrl":"10.1016/j.commatsci.2025.114056","url":null,"abstract":"<div><div>The interfacial bonding failure of TiC/γ-Fe has emerged as a critical bottleneck restricting the performance enhancement of composite materials. The formation energy, interfacial adhesion work, electronic properties, and d-band center of both doped and clean interfaces were investigated by first-principles calculations. The results show that the Ti-doped interface exhibits the highest stability, attributed to its lowest formation energy (−0.15 eV) at the TiC/γ-Fe interface. The interfacial adhesive work follows the order: Cr-doped interface (6.53 J/m²) &gt; Ti-doped (6.39 J/m²) &gt; Ni-doped (5.15 J/m²), revealing that the interfacial bonding strength was significantly enhanced by Cr and Ti doping. Electronic structure analysis reveals that Cr-C bond exhibit predominantly covalent characteristics. The bonding strength of the Fe-C bond at the interface was enhanced by Cr doping., while both Cr- and Ti-doped interfaces demonstrate more pronounced charge transfer compared to clean systems, thereby strength of interfacial bonding was enhanced. A significant positive correlation was identified between the d-band center and adhesive work, suggesting that the change of surface d-band center provides an effective pathway to enhance strength of interfacial bonding. The computational results elucidate the fundamental mechanisms the whereby interfacial bonding strength of TiC/γ-Fe was enhanced by Cr and Ti doping, offering both theoretical guidance and effective modulation strategies for researches the interfacial performance of composite materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114056"},"PeriodicalIF":3.1,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313160","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}

{"title":"Band gap transition characteristics for emission on (GeSn)n/Si superlattice","authors":"Yin-Lian Li ,&nbsp;Zhong-Mei Huang ,&nbsp;Wei-Qi Huang ,&nbsp;Shi-Rong Liu","doi":"10.1016/j.commatsci.2025.114059","DOIUrl":"10.1016/j.commatsci.2025.114059","url":null,"abstract":"<div><div>Explorations in Group IV materials reveal the optic-electronic tunability enhanced in the GeSn/Si superlattices through synergistic controlling strain and quantum confinement effects, where the combination system of Ge nanolayer to produce pumping states and GeSn superlattices for generating emission states is built, positioning them as promising candidates for monolithically integrated silicon photonics. However, the fundamental mechanisms governing bandgap modulation and emission enhancement in these systems remain insufficient, primarily due to experimental challenges in achieving atomic-level periodicity control under metastable growth conditions. The Density Functional Theory (DFT) is used to perform first-principles calculations, in which the electronic structure of (GeSn)_n/Si superlattice with less than 8 % Sn atom doping is systematically investigated, and the Ge/Si nanolayer without Sn atom doping for comparative analysis is calculated. The calculation results show that the direct band gap of (GeSn)_n/Si superlattice (period n: 1 to 5) varies from 0.426 eV to 0.033 eV, and the direct band gap of Ge/Si nanolayer varies from 0.657 eV to 0.263 eV in the diameter variation range of 1.67 nm to 6.10 nm, which are originated from the quantum confinement effect and the tensile strain effect. Therefore, the computational insights establish a predictive framework for optimizing relevant experiments, which is conducive to realizing silicon-based light sources.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114059"},"PeriodicalIF":3.1,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144322186","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}

{"title":"A systematic study on the phase diagram and superconductivity of ternary clathrate Y–Mg–H under high pressures","authors":"Boyuan Yang,&nbsp;Zhen Qin,&nbsp;Xiao Jiang,&nbsp;Shichang Li,&nbsp;Bole Chen,&nbsp;Ying Chang,&nbsp;Chunbao Feng,&nbsp;Dengfeng Li","doi":"10.1016/j.commatsci.2025.114024","DOIUrl":"10.1016/j.commatsci.2025.114024","url":null,"abstract":"&lt;div&gt;&lt;div&gt;This study investigates promising candidates for high &lt;em&gt;T&lt;/em&gt;&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; superconductors within hydrogen-dominated compounds. Through integration of swarm-intelligence structural searches with DFT simulations, we systematically examined phase stability and superconducting properties in the Y–Mg–H ternary system across high-pressure regimes (100–250 GPa). For the predicted candidate structures of Y–Mg–H systems, to investigate the bonding behavior of stable phases, we examined the pressure-induced phase diagrams and thermodynamic convex hulls across a broad range of compositions, and also conducting a detailed analysis of the electronic structure of all predicted phases. To evaluate the superconductivity, we conducted systematic phonon spectrum calculations on the predicted stable structures to assess their &lt;em&gt;T&lt;/em&gt;&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;. Our analysis reveals that hydrogen-derived states predominantly govern the &lt;em&gt;E&lt;/em&gt;&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;F&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; electronic structure, serving as a critical determinant for elevated &lt;em&gt;T&lt;/em&gt;&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;. Electron–phonon interaction analysis further demonstrates hydrogen-dominated lattice vibrations significantly boost the coupling strength, thereby establishing fundamental phonon-mediated mechanisms for high-&lt;em&gt;T&lt;/em&gt;&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; realization. Combined with the obtained &lt;span&gt;&lt;math&gt;&lt;mi&gt;λ&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;, we calculated the &lt;em&gt;T&lt;/em&gt;&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; of these compounds using the Allen–Dynes modified McMillan equation. The results indicate that &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-Y&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;MgH&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;18&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; has the highest estimated &lt;em&gt;T&lt;/em&gt;&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;c&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; of 235 K at 140 GPa (with &lt;span&gt;&lt;math&gt;&lt;mi&gt;μ&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt; = 0.1), followed by &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;R&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-YMg&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;24&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (224 K at 140 GPa), &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;P&lt;/mi&gt;&lt;mover&gt;&lt;mrow&gt;&lt;mn&gt;3&lt;/mn&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mo&gt;̄&lt;/mo&gt;&lt;/mrow&gt;&lt;/mover&gt;&lt;mi&gt;m&lt;/mi&gt;&lt;mn&gt;1&lt;/mn&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span&gt;-YMg&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;2&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;H&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mn&gt;18&lt;/mn&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; (213 K at 140 GPa), and &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;mi&gt;F&lt;/mi&gt;&lt;mi&gt;d&lt;/mi&gt;&lt;m","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114024"},"PeriodicalIF":3.1,"publicationDate":"2025-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313159","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}

{"title":"Dislocation stress-field and solute-strengthening predictions based on minimal ab-initio input","authors":"D. Fioravanti ,&nbsp;J.P.M. Hoefnagels ,&nbsp;E. van der Giessen ,&nbsp;F. Maresca","doi":"10.1016/j.commatsci.2025.113991","DOIUrl":"10.1016/j.commatsci.2025.113991","url":null,"abstract":"<div><div>Solid solution strengthening is a powerful strategy for enhancing the yield strength of materials through alloying. Recent theories have effectively predicted solute-strengthening effects, but their application relies on the accurate characterization of the dislocation core and the solute/dislocation interaction energy map. In this study, starting from minimal DFT input we employ the Peierls–Nabarro model in combination with Stroh’s dislocation theory to model the dislocation core and stress field, and subsequently derive interaction energy maps. The interaction energy maps are then used to predict the critical resolved shear stress in alloys. This approach is tested on materials with different crystal structures (HCP and FCC), for dislocations with both narrow and wide cores, and for crystals with isotropic and anisotropic elastic properties. Our results are carefully validated against molecular statics simulations, to analyze the robustness and accuracy of the method, and to highlight its limitations and possible directions of improvement. We identify best modeling practices and apply them to predict solute strengthening effects ab initio, comparing our predictions with experimental data. The approach produces good results for Mg–Zn and Zn–Cu alloys, showing reasonable agreement with experimental strengthening trends and capturing the key physical mechanisms. These findings demonstrate that ab initio predictions of solute strengthening are achievable with satisfactory accuracy while maintaining minimal computational cost, providing an efficient framework for future studies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 113991"},"PeriodicalIF":3.1,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313157","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}

{"title":"Structural study of B-N Co-doped carbon dots: Comparison of spectroscopic analysis using DFT","authors":"D.C. Navarro-Ibarra ,&nbsp;H.D. Ibarra-Prieto ,&nbsp;A. Garcia-Garcia ,&nbsp;F. Aguilera-Granja","doi":"10.1016/j.commatsci.2025.114048","DOIUrl":"10.1016/j.commatsci.2025.114048","url":null,"abstract":"<div><div>Understanding the internal geometric structure of boron–nitrogen (B–N) Co-doped carbon dots (CDs) is crucial for tailoring their properties to meet the requirements of advanced applications in bioimaging, sensing, and photovoltaics. In this study, a comprehensive Density Functional Theory (DFT) analysis was conducted to investigate the formation and arrangement of individual layers within B–N Co-doped CDs—an area that remains insufficiently explored. Thirteen distinct putative ground-state geometries were identified using the B3LYP/6-31G* level of theory. These structures were selected based on experimental insights into the material’s chemistry and correspond to low-energy local minima. While they may not represent the absolute minimum configuration, they are physically plausible and relevant for modeling the diversity of bonding environments within B–N Co-doped CDs. Comparison between theoretical and experimental FTIR and Raman spectra revealed that no single structure fully accounts for the observed spectral features. However, a composite model—constructed by combining spectra from several low-energy configurations with assumed equal statistical weight—showed significantly improved agreement with experimental data. These results suggest that B–N Co-doped CDs exhibit a heterogeneous internal architecture composed of a mixture of closely related molecular structures. This work provides new insights into the structural complexity of doped carbon dots. It offers a solid theoretical basis for guiding future efforts to optimize their electronic and optical properties for a broad range of technological applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114048"},"PeriodicalIF":3.1,"publicationDate":"2025-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144313156","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}

{"title":"Phase diagram and thermoelectric performance of lead-free perovskite using machine learning potentials and density functional theory","authors":"Yuanyuan Chen ,&nbsp;Zihao Song ,&nbsp;Shuhan Lv ,&nbsp;Libin Shi ,&nbsp;Ping Qian","doi":"10.1016/j.commatsci.2025.114015","DOIUrl":"10.1016/j.commatsci.2025.114015","url":null,"abstract":"<div><div>Compared to traditional silicon cells, emerging lead-free perovskite cells are of great significance in solving existing energy and environmental problems due to their advantages such as high conversion efficiency, low cost, and flexibility. However, the issue of phase stability has become a challenge that limits their industrialization. An efficient machine learning potential (MLP) is trained through a neural network with natural evolution strategies, also known as the neuroevolution potential (NEP). NEP-based molecular dynamics (MD) simulation is implemented in a supercell, including 16,000 atoms, which can eliminate size effects during the density functional theory (DFT) simulation. As the temperature increases, a clear phase transition in the order of <span><math><mrow><mi>γ</mi><mo>→</mo><mi>β</mi><mo>→</mo><mi>α</mi></mrow></math></span> can be observed on <span><math><msub><mrow><mi>CsSnBr</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> and <span><math><msub><mrow><mi>CsSnI</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span>. The X-ray diffraction (XRD) spectrum confirms that the phase transitions are consistent with experimental measurements, which reveal the applicability of MLP in material design. A phase diagram on pressure-temperature (P-T) is explored. Surprisingly, it is observed from the phase diagram that they can maintain the stability of the phase <span><math><mi>γ</mi></math></span> under high pressure. At P <span><math><mo>=</mo></math></span> 3 GPa, the soft mode in phonon dispersion disappears, confirming the dynamic stability. The underlying physical mechanism governing the phase transition associated with pressure suppression has been elucidated. We also explore their thermoelectric performance at P <span><math><mo>=</mo></math></span> 3 GPa and T <span><math><mo>=</mo></math></span> 400 K. <span><math><msub><mrow><mi>CsSnI</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> exhibits a higher figure of merit (<span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span>) than <span><math><msub><mrow><mi>CsSnBr</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span>. The highest value <span><math><mrow><mi>Z</mi><mi>T</mi></mrow></math></span> for n-type doping <span><math><msub><mrow><mi>CsSnI</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> is 0.184, which is in agreement with experimental measurements of 0.08–0.21.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114015"},"PeriodicalIF":3.1,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298741","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}

{"title":"Irradiation effects on additively manufactured porous 316H stainless steel: A molecular dynamics study","authors":"Mahmoud A. Mahrous ,&nbsp;Muhammad A. Abdelghany ,&nbsp;Hossam Farag ,&nbsp;Iwona Jasiuk","doi":"10.1016/j.commatsci.2025.113985","DOIUrl":"10.1016/j.commatsci.2025.113985","url":null,"abstract":"<div><div>The porous microstructures in additively manufactured 316H stainless steel (AM 316H-SS) may enhance radiation resistance by acting as defect sinks. This study employs molecular dynamics simulations to investigate the influence of pre-existing pore structures on radiation damage in AM 316H-SS produced via laser powder bed fusion. Using Fe-Ni-Cr interatomic potentials, we examined pore configurations ranging from 1 to 30,720 pores and primary knock-on atom (PKA) energies of 5, 10, and 15 keV. Results indicate that defect numbers increase significantly beyond 256 pores, with the 30,720-pore configuration exhibiting the highest defect retention. However, the 6-pore configuration, with a non-uniformly distributed pores, minimized surviving defects by leveraging a heterogeneous network of defect sinks that balances defect capture and bulk recombination, making it the most irradiation-resistant arrangement. PKA placement (corner vs. center) had minimal impact on defect production, validating the robustness of the approach. Higher pore densities influenced dislocation formation, leading to Shockley and Stair-rod dislocations and stacking fault tetrahedra. Increased PKA energy broadened and shifted radial distribution function peaks, indicating a transition to a more disordered state. Full width at half maximum analysis revealed a non-linear relationship between pore configuration, PKA energy, and structural damage. These findings offer valuable insights for designing radiation-resistant AM stainless steels for nuclear applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 113985"},"PeriodicalIF":3.1,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298743","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}

{"title":"A phase-field study of martensite formation in Fe–Mn–Al–Ni shape memory alloys as caused by nanoscale B2-ordered precipitate and matrix phase interplay","authors":"V. von Oertzen ,&nbsp;A. Walnsch ,&nbsp;A. Leineweber ,&nbsp;B. Kiefer","doi":"10.1016/j.commatsci.2025.113983","DOIUrl":"10.1016/j.commatsci.2025.113983","url":null,"abstract":"<div><div>This work is motivated by a new generation of iron-based shape memory alloys that have the potential to serve as an enabling technology in civil engineering applications, such as novel pre-stressing mechanisms and high fiber content reinforced high performance concrete.</div><div>With the aim of better understanding the underlying microstructural mechanisms that cause the unique macroscopic behavior of these alloys, we present a multidisciplinary effort between mechanics and materials science oriented thermodynamics to carefully study the martensitic phase transformation in the quaternary Fe–Mn–Al–Ni alloy system. More specifically, an Allen–Cahn type phase-field model is used to describe the martensite formation in this shape memory alloy, which is based on the nanoscale interplay of <span><math><mrow><mi>B</mi><mn>2</mn></mrow></math></span>-ordered precipitates and the matrix material. The underlying multiphase approach is transformed into a homogenized dual phase description with the aim of approximating the martensite start temperature. The calibration of all phase-field related model parameters is performed by means of temperature-dependent data provided through <span>Calphad</span> computations.</div><div>Three-dimensional, spatially and temporally resolved finite element simulations are performed on topologically varied unit cells, in order to assess the model. It is found that <span><math><mrow><mi>B</mi><mn>2</mn></mrow></math></span>-ordered precipitates stabilize the austenite state due to additional mechanical driving force contributions that build up in the vicinity of the inclusions, which is also observed in experiments. Moreover, the results confirm that our hypothesis regarding the key microstructural mechanisms yield <span><math><msub><mrow><mi>M</mi></mrow><mrow><mi>s</mi></mrow></msub></math></span> temperature predictions, that are in good agreement with experimental data. In addition, extensions of the current approach towards multi-variant systems as well as rate-independent dissipation formulations are discussed. The latter aspect will, for instance, be essential to capture sigmoidal-type hysteresis behavior of iron-based SMA systems at larger length scales, which will be addressed in future investigations. In this regard, the modeling framework proposed in this work is shown to serve as a substantial basis for studying characteristic transformation phenomena that are observed in the Fe–Mn–Al–Ni alloy.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 113983"},"PeriodicalIF":3.1,"publicationDate":"2025-06-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298742","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}