Computational Materials Science最新文献

{"title":"From SMILES to scattering: Automated high-throughput atomistic polyurethane simulations compared with WAXS data","authors":"Dominic Robe ,&nbsp;Adrian Menzel ,&nbsp;Andrew W. Phillips ,&nbsp;Elnaz Hajizadeh","doi":"10.1016/j.commatsci.2025.113931","DOIUrl":"10.1016/j.commatsci.2025.113931","url":null,"abstract":"<div><div>A critical bottleneck in high throughput molecular modeling is the manual declaration of force field parameters. An expert operator must consider the particular environment of each atom to specify its interactions. We address this challenge by developing an end-to-end fully automated workflow, which integrates and extends several software tools (LAMMPS, RDKit, RadonPy, Signac, Psi4, and Freud) to construct, execute, and analyze molecular dynamics simulations of polymers en masse without any operator. We study polyurethanes as a class of materials with a non-trivial multi-block structure and a wide range of achievable properties. Our workflow receives SMILES strings representing hard, soft, and chain extender monomers, and procedurally constructs fully specified models with varied chemistry, molecular weight, and hard component volume fraction. This automatic modeling of polyurethanes required novel implementation of explicit representations of full chemical structures, as well as neighborhood-dependent atomic charges. With these considerations, automatically constructed models reproduced the experimental structure data from WAXS experiments, in spite of model assumptions and computational limitations. Simulations with varying hard segment content indicate that the structure factor interpolates linearly between the extremes of nearly pure hard or soft systems. The effects of temperature, block length, and block connectivity are also investigated systematically. This capability enables fully autonomous high-throughput expansion of computational data sets necessary for machine learning, material screening, and inverse design.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113931"},"PeriodicalIF":3.1,"publicationDate":"2025-05-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143912214","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":"Nonvolatile magnetoelectric coupling in 2H-VSeTe/CuInP2S6 van der Waals heterostructure","authors":"Weiyang Yu ,&nbsp;Yuling Zhang ,&nbsp;Yali Wu ,&nbsp;Rui Li ,&nbsp;Wei-Bing Zhang","doi":"10.1016/j.commatsci.2025.113953","DOIUrl":"10.1016/j.commatsci.2025.113953","url":null,"abstract":"<div><div>Multiferroic materials have attracted extensive research interest due to the coupling effects between their ferroelectric and ferromagnetic properties. However, in single-phase multiferroic materials, the distinct physical origins of ferroelectricity and ferromagnetism lead to relatively weak coupling effects. To address this fundamental challenge, this study focuses on investigating the multiferroic properties in two-dimensional (2D) ferromagnetic-ferroelectric van der Waals (vdW) heterostructures. We have constructed a vdW heterostructure based on 2D Janus ferromagnetic 2H-VSeTe and ferroelectric CuInP₂S₆ monolayers, and systematically investigated its geometric configuration, electronic structure, interfacial charge transfer, magnetic properties, and multi-degree-of-freedom modulation characteristics using first-principles calculations. The results demonstrate that the VSeTe/CuInP₂S₆ vdW heterostructure exhibits semiconducting behavior with a built-in electric field at the interface directed from CuInP₂S₆ to VSeTe. Furthermore, the magnetic moment of V atoms in VSeTe shows significant enhancement. When the interface adopts the Te/S configuration, switching the ferroelectric polarization direction of CuInP₂S₆ can effectively control the orientation of VSeTe’s easy magnetization axis while simultaneously inducing a transition of CuInP₂S₆ into a switchable magnetic semiconductor state, revealing remarkable magnetoelectric coupling effects. Moreover, biaxial strain can efficiently modulate the band structure of the heterostructure, enabling a reversible semiconductor-to-metal transition. These findings provide an effective strategy for fabricating magnetoelectric coupling devices based on 2D multiferroic heterostructures.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113953"},"PeriodicalIF":3.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908307","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":"Thermodynamics of point defects in the AlSb phase and its influence on phase equilibrium","authors":"Wojciech Gierlotka ,&nbsp;Adam Dębski ,&nbsp;Władysław Gąsior","doi":"10.1016/j.commatsci.2025.113934","DOIUrl":"10.1016/j.commatsci.2025.113934","url":null,"abstract":"<div><div>This study presents a comprehensive theoretical analysis of the formation energies of native defects in the AlSb intermetallic phase. Ab initio calculations based on density functional theory (DFT) are used to determine the equilibrium concentration of intrinsic defects as a function of temperature, from which the theoretical homogeneity range of the AlSb phase is derived. The effect of extrinsic doping on carrier concentrations, including electrons and holes, is also investigated for several dopants, such as Cd, Ge, Se, Si, Te, and Zn. The results indicate a significant influence of doping, particularly in the absence of annealing, on the material’s carrier concentration, with important implications for its semiconducting properties. A new thermodynamic description of the Al-Sb system is also proposed based on the calculated defect formation energies. The model successfully reproduces thermochemical data and phase equilibria information available in the literature, including the phase diagram and mixing enthalpy. This work provides information on the thermodynamics of the Al-Sb phases and the possibilities of optimizing properties important for industrial applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113934"},"PeriodicalIF":3.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908308","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":"Unraveling the effects of multi-phonon scattering mechanisms on lattice thermal conductivity of La2Zr2O7, La2Sr2AlO7 and LaPO4 prototype thermal barrier coatings from both perturbative and non-perturbative methods based on machine learning potential","authors":"Huaxuan He ,&nbsp;Xingming Wang ,&nbsp;Yuzhou Hao ,&nbsp;Chao Zeng ,&nbsp;Jianyu Li ,&nbsp;Haoliang Liu ,&nbsp;Zhibin Gao ,&nbsp;Jing Feng ,&nbsp;Bing Xiao","doi":"10.1016/j.commatsci.2025.113954","DOIUrl":"10.1016/j.commatsci.2025.113954","url":null,"abstract":"<div><div>The multi-phonon scattering mechanisms and lattice thermal conductivity of the three prototypes thermal barrier coatings including the La₂Zr₂O₇, La₂SrAl₂O₇ and LaPO₄ are studied using both the perturbative linear Boltzmann transport equation (LBTE) under the three- and four-phonon scattering schemes and the non-perturbative equilibrium molecular dynamics simulations coupled with Kubo-Green formula (EMD-KG) method based on properly trained and validated moment tensor potentials (MTPs). It is revealed that incorporating multi-phonon scatterings in LBTE method under either 3ph or 3ph + 4ph schemes could underestimate the lattice thermal conductivity of the thermal barrier coatings mainly due to the poor description of heat conduction for highly localized phonon modes (locons) in the temperature renormalized phonon spectrum within the perturbative approach. Meanwhile, the non-perturbative EMD-KG method not only could accurately reproduce the values of lattice thermal conductivity that are in good agreement with experiments in the temperature range between 300 K and 1500 K, but also correctly predicts the flat thermal conductivity at elevated temperatures for all three thermal barrier coatings. The phonon quasi-particle spectrum and quasi-particle lifetimes are also obtained, and results elucidate that the perturbative LBTE method predicts the phonon relaxation times significantly smaller than those of phonon quasi-particle lifetimes calculated from non-perturbative EMD method especially for the low-frequency phonon modes. Therefore, the EMD-KG method combined with highly accurate machine learning potential provides a numerically efficient and physically sound methodology to study phonon transport properties of thermal barrier coatings.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"256 ","pages":"Article 113954"},"PeriodicalIF":3.1,"publicationDate":"2025-05-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143908305","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":"Self supervised ensemble learning models for 2D semiconductors bandgap prediction","authors":"Haotian Liu,&nbsp;Mingjun Weng,&nbsp;Yunning Huang,&nbsp;Yijia Luo,&nbsp;Yongping Zheng","doi":"10.1016/j.commatsci.2025.113853","DOIUrl":"10.1016/j.commatsci.2025.113853","url":null,"abstract":"<div><div>Effective representation and processing of crystal structures are crucial for the successful application of machine learning techniques in predicting material properties. In this research, we have developed a Self-Supervised Ensemble model (SSE) to predict the Heyd–Scuseria–Ernzerhof (HSE06) bandgap of two-dimensional semiconductors. Specifically, our model is capable of autonomously extract crystalline structural information of materials using an autoencoder, which is then used to refine the preliminary bandgap calculations obtained through the low-cost Perdew–Burke–Ernzerhof (PBE) method. By correcting the PBE bandgap through ensemble learning, we have successfully approximated the HSE06 bandgap with a root mean squared error (RMSE) of 0.372 eV and a mean absolute error (MAE) of 0.262 eV. Furthermore, we validated the model’s performance on three-dimensional materials with diverse and complex structures, demonstrating robust generalization capabilities. Our research lays a foundational framework for the screening and synthesis of two-dimensional semiconductors with significant potential applications.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113853"},"PeriodicalIF":3.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143902171","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":"Enhancing mechanical properties of PCL Biopolymers with APTES-Functionalized Bioactive Glass Nanoparticles: A molecular dynamics study","authors":"Majid Sohrabian ,&nbsp;Sara Ranjbareslamloo ,&nbsp;Behrouz Arab ,&nbsp;Majid Vaseghi","doi":"10.1016/j.commatsci.2025.113930","DOIUrl":"10.1016/j.commatsci.2025.113930","url":null,"abstract":"<div><div>Molecular dynamics (MD) simulations were used to evaluate the mechanical properties of Polycaprolactone (PCL) reinforced with APTES-functionalized Bioactive Glass (f-BG) nanoparticles. APTES functionalization enhanced polymer-reinforcement interactions and mitigated nanoparticle agglomeration, which often degrades performance. The Design of Experiments (DOE) method predicted trends and optimized particle size and weight fraction to maximize mechanical performance. Simulated tensile loading provided stress–strain curves, revealing that increasing nanoparticle fraction or decreasing particle size improved properties. Surface modification significantly delayed agglomeration at high nanoparticle loadings. The optimal composition, with an elastic modulus of 641.51 MPa, was PCL with 29.11 wt% f-BG nanoparticles of 7.76 Å. This study emphasizes the importance of surface modification in enhancing mechanical performance and mitigating agglomeration in PCL/f-BG nanocomposites through MD simulations.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113930"},"PeriodicalIF":3.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898896","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":"Understanding the stability difference between MXenes and TiC bulk: Insights from DFT calculations","authors":"Mengting Wang ,&nbsp;Tao Hu ,&nbsp;Renfei Cheng ,&nbsp;Junchao Wang ,&nbsp;Chunxian Guo ,&nbsp;Xiaohui Wang ,&nbsp;Chang Ming Li","doi":"10.1016/j.commatsci.2025.113932","DOIUrl":"10.1016/j.commatsci.2025.113932","url":null,"abstract":"<div><div>MXenes are of great interest due to their unique structure and versatile properties but the instability of MXenes is the main limit for their large-scale applications. In contrast, transition metal carbides with C-M bonds are very robust. An atomistic understanding of the influence of layer thickness in MXenes on their properties in comparison to transition metal carbides by first-principle calculations could reveal scientific insights. This work employed the recently developed method for theoretically calculating exchange current density method to investigate the corrosion behavior of a series of Ti_n+1C_n MXenes and TiC (111). The surface-related properties, electrochemical properties including polarization curves of anodic dissolution and cathodic hydrogen evolution reaction (HER) of Ti_n+1C_n and TiC (111) were simulated and compared systematically. Ti₂C MXene possesses the most positive equilibrium potential, the most positive exchange current density, and the most positive corrosion current density, while TiC (111) exhibits the lowest corrosion current density. With the largest surface relaxation energy, the largest surface relaxation energy density, the lowest exchange current density, and the most positive reaction energy in comparison with MXenes, TiC (111) shows the highest stability and corrosion resistance. Moreover, a strategy of introducing N doping is proposed to increase the corrosion resistance of MXenes.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113932"},"PeriodicalIF":3.1,"publicationDate":"2025-05-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143898897","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 alloying on lattice thermal conductivity of GaO monolayer: A density functional theory study","authors":"Zexiang Deng","doi":"10.1016/j.commatsci.2025.113924","DOIUrl":"10.1016/j.commatsci.2025.113924","url":null,"abstract":"<div><div>We have investigated the lattice dynamics and the lattice thermal conductivity <span><math><mi>κ</mi></math></span> of GaO monolayer by first-principle calculations in relaxation time approximation. Replacing one of the Ga atoms with Al or In atoms, we systematically study the effect of alloying on <span><math><mi>κ</mi></math></span>, which largely depends on the atomic masses of alloying atoms. The phonon dynamic calculations show that GaO, InGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and AlGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers could be stable. At 300 K, the values of the calculated <span><math><mi>κ</mi></math></span> are 16.5, 0.38, and 16.1 Wm⁻¹K⁻¹ for GaO, InGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and AlGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers, respectively. The cumulative <span><math><mi>κ</mi></math></span> as a function of frequency shows that the main contribution of thermal conductivity comes from the lower branches of phonon. The lifetime of the GaO monolayer can reach up to 20 ps, which is 10 times longer than the InGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer. The mean free path of the GaO monolayer can be up to 1500 Å, while it is only 80 Å for the InGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayer. Our studies of thermal properties on GaO, InGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and AlGaO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> monolayers may guide the experimental designs of GaO-based thermoelectric devices.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113924"},"PeriodicalIF":3.1,"publicationDate":"2025-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143894470","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":"Elastic properties of silicene: Spinodal instabilities","authors":"Carlos P. Herrero,&nbsp;Rafael Ramírez","doi":"10.1016/j.commatsci.2025.113902","DOIUrl":"10.1016/j.commatsci.2025.113902","url":null,"abstract":"<div><div>Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and elastic characteristics of silicene using molecular dynamics simulations based on a tight-binding Hamiltonian, calibrated to align with density-functional theory calculations. We focus particularly on the material’s elastic properties and mechanical stability, analyzing its behavior under extensive compressive and tensile in-plane stresses and across temperatures up to 1000 K. Key properties examined include in-plane area, Si–Si bond length, atomic mean-square displacements, elastic constants, and 2D compression modulus. Our findings reveal a notable reduction in stiffness elastic constants, Poisson’s ratio, and compression modulus with increasing temperature. Additionally, we identify mechanical instabilities in the silicene structure at specific compressive and tensile biaxial stresses, signaling the material’s stability limits or spinodal points. At the corresponding spinodal pressures, structural and elastic properties exhibit anomalies or divergences.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113902"},"PeriodicalIF":3.1,"publicationDate":"2025-04-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143890982","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":"Engineering of two-dimensional half-metallic CoAl2Se4 with intrinsic ferromagnetism and high Curie temperature","authors":"Hanane Lahraichi ,&nbsp;Moussa Kibbou ,&nbsp;Zakaryae Haman ,&nbsp;Samira Bouhou ,&nbsp;Ismail Essaoudi ,&nbsp;Rajeev Ahuja ,&nbsp;Abdelmajid Ainane","doi":"10.1016/j.commatsci.2025.113900","DOIUrl":"10.1016/j.commatsci.2025.113900","url":null,"abstract":"<div><div>Half-metallic magnets with high Curie temperatures (<span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>) are essential for the advancement of next-generation spintronic technologies. In this study, we perform a comprehensive first-principles investigation of the CoAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Se<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> monolayer, an <span><math><mrow><mi>A</mi><msub><mrow><mi>M</mi></mrow><mrow><mn>2</mn></mrow></msub><msub><mrow><mi>X</mi></mrow><mrow><mn>4</mn></mrow></msub></mrow></math></span>-type material that has remained largely unexplored. Our findings confirm its energetic, mechanical, and dynamical stability, as evidenced by cohesive and formation energy calculations, elastic constants, and phonon dispersion analysis. The observed ferromagnetic behavior arises from Co-Se-Co bond superexchange interactions, in agreement with the Goodenough–Kanamori rules. The monolayer exhibits robust half-metallicity, characterized by a substantial half-metallic gap of 2.76 eV, enabling fully spin-polarized electronic conduction. Magnetic anisotropy energy calculations indicate an easy-plane magnetization, while Monte Carlo simulations predict a high Curie temperature of 431 K, well above room temperature, ensuring stable magnetic ordering under ambient conditions. These outstanding properties position the CoAl<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>Se<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> monolayer as a promising candidate for spin filtering devices, magnetoresistive sensors, and next-generation magnetic memory technologies.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"255 ","pages":"Article 113900"},"PeriodicalIF":3.1,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143883171","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}