Computational Materials Science最新文献

{"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}

{"title":"Strengths and Pitfalls of classical interatomic potentials for the modelling of hydrogen embrittlement in BCC-Fe: A benchmarking analysis","authors":"Ram M.T. Vallinayagam ,&nbsp;Iban Quintana ,&nbsp;Elena Akhmatskaya ,&nbsp;Mauricio Rincón Bonilla","doi":"10.1016/j.commatsci.2025.114042","DOIUrl":"10.1016/j.commatsci.2025.114042","url":null,"abstract":"<div><div>The rational design of cost-effective, hydrogen-resistant structural materials is essential for establishing hydrogen as a competitive alternative to other emission-free storage technologies. To this end, atomistic models based on empirical interatomic potentials (IPs) provide valuable insights on the interplay between H diffusion and micromechanics at a fraction of the cost of electronic calculations. For the BCC-Fe – H system, several such IPs have been proposed and deployed under a wide variety of conditions. However, IP validation has largely been conducted in the infinite dilution limit and on the basis of thermodynamic metrics, leaving doubts on their accuracy under realistic hydrogen loads in dynamic settings. To address this shortcoming, we provide a comprehensive assessment of seven widely used IPs for the BCC-Fe–H system, encompassing the popular embedded atom (EAM), Modified EAM (MEAM) and bond-order (BOP) potential models. Our analysis incorporates critical metrics, including mechanical behavior under volumetric and uniaxial deformation, hydrogen distribution and kinetics, and grain boundary segregation at both moderate and high hydrogen concentrations. Our findings reveal significant discrepancies in predictive accuracy, along with system-size and simulation-length artifacts that are easily overlooked in the application of these IPs. Additionally, we identify an inherent failure of EAM-type IPs (the most frequently used IP type) to both prevent unrealistic H clustering and accurately estimate its transport properties. Lastly, we present a detailed ranking of the evaluated IPs and assess the overall-best performing model on a large polycrystal system, enabling researchers to make informed choices based on the specific requirements of their studies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114042"},"PeriodicalIF":3.1,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144298740","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":"SrTMO2.5 with chirally-ordered oxygen vacancies: A first-principles study","authors":"Yu Cao ,&nbsp;Yi-Chi Zhang ,&nbsp;Yan Sun ,&nbsp;Liang Si ,&nbsp;Xing-Qiu Chen ,&nbsp;Peitao Liu","doi":"10.1016/j.commatsci.2025.114010","DOIUrl":"10.1016/j.commatsci.2025.114010","url":null,"abstract":"<div><div>Oxygen vacancies are atomic-level crystal defects that are commonly found in transition-metal oxides and significantly affect their physical and chemical properties. Here, we systematically investigated the structural, dynamical, electronic, and magnetic properties of a series of compounds, namely Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5 (<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>=Ti, V, Cr, Mn, Fe, Co, and Ni), using first-principles calculations. Particularly, we focused on the structure with chirally-ordered oxygen vacancies (COV). We determined the ground-state phase of Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5 by assessing the energetics of possible structural configurations with different magnetic states. Our results showed that Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5 (<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>=Ti and V) favor the configurations with vertical-chain vacancies, Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5 (<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>=Cr, Fe, Co and Ni) stabilize the brownmillerite configuration, and only SrMnO_2.5 stabilizes the COV configuration. Phonon calculations revealed that except for SrVO_2.5, all other considered COV phases of Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5 are dynamically stable. As compared to the cubic Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O₃ counterparts, the COV phases of Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5 exhibit distinct electronic and magnetic structures. Specifically, the COV phases of SrTiO_2.5, SrNiO_2.5, and Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5 (<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>=Cr, Mn, Fe, and Co) are predicted to be a ferromagnetic semiconductor, a ferromagnetic metal, and antiferromagnetic semiconductors, respectively. Finally, we studied the electronic correlation effects using dynamical mean-field theory, which revealed the magnetic semiconducting characteristics at room temperature for all dynamically-stable COV phases of Sr<span><math><mrow><mi>T</mi><mi>M</mi></mrow></math></span>O_2.5. The energetic and dynamic stabilities as well as varied electronic and magnetic properties enable these compounds to hold potential for functional applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114010"},"PeriodicalIF":3.1,"publicationDate":"2025-06-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291244","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":"Effect of periodic potential on transmission in phosphorene","authors":"Jilali Seffadi ,&nbsp;Ahmed Jellal ,&nbsp;Pablo Díaz ,&nbsp;David Laroze","doi":"10.1016/j.commatsci.2025.114018","DOIUrl":"10.1016/j.commatsci.2025.114018","url":null,"abstract":"<div><div>We study the transmission gaps of carriers in phosphorene through a superlattice of <span><math><mi>n</mi></math></span> identical periodic units, each one formed by a barrier and a well. Using Bloch’s theorem in combination with the transfer matrix method, we first derive the solutions of the energy spectrum and then determine the transmission. The influence of incident energy, barrier height, potential region widths, number of periods, and transverse wave vector on the transmission behavior is analyzed. We find that for a single barrier (<span><math><mrow><mi>n</mi><mo>=</mo><mn>1</mn></mrow></math></span>), there is no transmission peak. However, as the number of periods increases (<span><math><mrow><mi>n</mi><mo>&gt;</mo><mn>1</mn></mrow></math></span>), transmission resonances begin to appear. Interestingly, pseudo-gaps that appear in the early stages of periodicity evolve into well-defined transmission gaps as <span><math><mi>n</mi></math></span> increases. The number, width, and position of these gaps can be finely tuned by adjusting the structural parameters. At normal incidence, we observe a well-defined forbidden gap, indicating no Klein tunneling effect.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114018"},"PeriodicalIF":3.1,"publicationDate":"2025-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144291267","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":"From Ih-Lu@Ge20− monomers to 2D planar assemblies: DFT-unveiled bonding evolution via 5d-4p hybridization and electron redistribution","authors":"Jia-Ming Zhang ,&nbsp;Hui-Fang Li ,&nbsp;Wen-Hai Wu ,&nbsp;Huai-Qian Wang","doi":"10.1016/j.commatsci.2025.114050","DOIUrl":"10.1016/j.commatsci.2025.114050","url":null,"abstract":"<div><div>Rare-earth (RE)-doped germanium clusters are promising superatomic building blocks for quantum materials due to their structural tunability and diverse bonding characteristics. However, atomic-scale understanding of their structural stability and electronic shell configurations remains limited. Here, we combine density functional theory (DFT) with previously reported photoelectron spectroscopy (PES) data to investigate the structural and electronic properties of Lu@Ge₂₀⁻. Lu encapsulation, governed by both electrostatic and orbital interactions, involves hybridization between the atomic 5d orbitals of Lu and the superatomic 1D orbitals of the Ge₂₀ cage, which induces superatomic orbital rearrangement and spatial separation of frontier orbitals into distinct electronic shells, thereby enhancing cluster stability. The 18 delocalized electrons satisfy Hirsch’s rule, conferring spherical aromaticity and contributing to the stability of the <em>I_h</em>-symmetric structure. Supramolecular assembly studies reveal that covalent Ge–Ge σ-bonds drive the formation of linear (Lu@Ge₂₀⁻)₂ dimers and 2 × 2 planar (Lu@Ge₂₀)₄ supermolecules. The dimer exhibits hybrid bonding, combining localized Ge–Ge σ-bonds with delocalized metallic electrons arising from Lu 5d–Ge 4p orbital overlap. The redistribution of electrons from antibonding to σ-bonding orbitals makes the assembly more stable. This work supplements and improves the theoretical understanding of superatomic orbital hybridization and cluster assembly and provides ideas for designing rare earth-based materials with adjustable stability and electronic functions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114050"},"PeriodicalIF":3.1,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144288753","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":"Exploring mechanical properties of Net Y: A molecular dynamics examination on the impact of defect density and temperature gradients under uniaxial tension","authors":"Mohsen Eghbalian ,&nbsp;Mohammad Javad Hashemi ,&nbsp;Amirhossein Nikparsa ,&nbsp;Reza Ansari ,&nbsp;Saeid Sahmani ,&nbsp;Eligiusz Postek","doi":"10.1016/j.commatsci.2025.114049","DOIUrl":"10.1016/j.commatsci.2025.114049","url":null,"abstract":"<div><div>After the synthetization of graphene, various carbon allotropes with remarkable applications have emerged in the material science. Net Y, closely related to Net C, is a novel carbon allotrope with exceptional properties. This study employs the molecular dynamics simulation to predict key mechanical characters of Net Y subjected to a uniaxial tension, including the failure strain as well as stress, Young’s modulus, and strain energy. A detailed tension distribution analysis is provided to explore its mechanical behavior further. The numerical results reveal that the defect density and temperature gradients significantly influence the mechanical performance of Net Y. The nanosheet exhibits over twice the failure stress and 1.5 times the failure strain along with the <em>X</em> direction than the initial failure stress and strain observed along with the <em>Y</em> direction. Also, it is demonstrated that the ultimate failure stress as well as strain along with the <em>Y</em> direction are more significant due to a substantial failure region in the associated stress–strain path. Furthermore, it is observed that the Young’s modulus declines consistently allocated to a higher defect density, decreasing by approximately 17 % via increasing the defect density from 0.5 % to 2 % along with the <em>X</em> direction. Moreover, the quantity of strain energy increases with the number of ribbons, reaching <span><math><mrow><mn>1.58</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>-</mo><mn>26</mn></mrow></msup><mspace></mspace><mi>e</mi><mi>V</mi></mrow></math></span> and <span><math><mrow><mn>3.99</mn><mo>×</mo><msup><mrow><mn>10</mn></mrow><mrow><mo>-</mo><mn>26</mn></mrow></msup><mi>e</mi><mi>V</mi></mrow></math></span> along with the <em>X</em> and <em>Y</em> directions, respectively. The study also emphasizes the importance of defect location and structural stability through the tension distribution analysis.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114049"},"PeriodicalIF":3.1,"publicationDate":"2025-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279390","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":"Strain-Engineered electronic and optical properties of 2D InxGa1-xN: A first-principles study","authors":"Kun Li ,&nbsp;Hai-Hong Wu ,&nbsp;Yuan-Zheng Lu ,&nbsp;Chao Zhang ,&nbsp;Wen Yang","doi":"10.1016/j.commatsci.2025.114047","DOIUrl":"10.1016/j.commatsci.2025.114047","url":null,"abstract":"<div><div>Two-dimensional (2D) materials, with their atomic-level thickness and unique properties, have gained significant attention for potential applications in future nanodevices. In this study, the mechanical, electronic, and optical properties of 2D In_xGa_1-xN materials are systematically investigated using first-principles calculations. The results reveal that the Young’s modulus of these materials decreases from 109.66 N m⁻¹ to 66.70 N m⁻¹ with increasing In content, indicating reduced stiffness, while the deformation ranges up to 18 %. Additionally, the bandgap of 2D In_xGa_1-xN materials can be finely tuned from 2.28 eV to 0.23 eV by varying the In composition and applying uniaxial strain. This tunability offers the potential to optimize the materials for different electronic applications. Optical absorption analysis demonstrates a pronounced anisotropic response to uniaxial strain, particularly in the UV and visible light regions, suggesting that strain engineering can be used to tailor light absorption for specific optoelectronic functions. These findings highlight the versatility of 2D In_xGa_1-xN materials, showing great promise for next-generation flexible electronics, photovoltaics, and photodetectors, where both mechanical flexibility and optical performance are crucial to these materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 114047"},"PeriodicalIF":3.1,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144279389","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":"Developing a robust strength model using physically-informed genetic programming","authors":"Nicole K. Aragon,&nbsp;Hojun Lim,&nbsp;Corbett C. Battaile,&nbsp;J. Matthew D. Lane,&nbsp;David Montes de Oca Zapiain","doi":"10.1016/j.commatsci.2025.113959","DOIUrl":"10.1016/j.commatsci.2025.113959","url":null,"abstract":"<div><div>The strength of materials is influenced by a range of external conditions, such as temperature and deformation rate. Consequently, materials that demonstrate substantial variations in their mechanical behavior due to fluctuations in temperature and strain rate require complex strength models to accurately predict material performance in real-world applications. To predict such complex behavior, a robust and flexible strength model is necessary. In this work, we utilize genetic programming-based symbolic regression (GPSR) to develop data-driven strength models that accurately represent the measured stress–strain responses of tin across a wide range of strain, strain rate and temperature regimes. The GPSR models are constrained by physically-informed conditions, which leads to significant improvement in extrapolation. The best model is integrated into a multi-physics code to perform Taylor impact simulations, validating the model’s accuracy and robustness. The model predictions showed excellent agreement with experimental results, particularly when compared to predictions using traditional strength models.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"258 ","pages":"Article 113959"},"PeriodicalIF":3.1,"publicationDate":"2025-06-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144271310","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}