Computational Materials Science最新文献

{"title":"Relating the formation energies for oxygen vacancy defects to the structural properties of tungsten oxides","authors":"Ryan D. Kerr ,&nbsp;Mark R. Gilbert ,&nbsp;Samuel T. Murphy","doi":"10.1016/j.commatsci.2025.113781","DOIUrl":"10.1016/j.commatsci.2025.113781","url":null,"abstract":"<div><div>Tungsten is one of the materials of choice for several commercial fusion power plant designs, in particular, for divertor targets and the first wall. In maintenance conditions or during a loss of coolant accident, tungsten is expected to reach temperatures at which it readily volatilises as tungsten trioxide, potentially distributing radioactive material and posing a hazard to personnel. The oxidation of tungsten is reported to show an orientation dependence, however, the mechanism by which it occurs is not fully understood, providing an obstacle to the development of tungsten smart alloys that display reduced oxidation. Using DFT+<span><math><mi>U</mi></math></span> simulations, it is shown how key features of the electronic structure of the tungsten–oxygen system change as the tungsten–oxygen ratio evolves. Formation and migration barriers for oxygen in the different tungsten oxides are determined, allowing an assessment of its mobility in the phases observed during the oxidation process. Our results provide a new level of understanding of the sub-stoichiometric Magnéli phases that are observed during the oxidation of tungsten, which are perceived to be composed of WO₂- and WO₃-like regions.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"252 ","pages":"Article 113781"},"PeriodicalIF":3.1,"publicationDate":"2025-02-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143464018","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":"The influence of N content on structures and mechanical properties of FCC_(AlCrMoTiV)1-XNX high-entropy nitrides: A density functional theory (DFT) study based on site preference","authors":"Cheng Qian ,&nbsp;Xingyu Chen ,&nbsp;Longju Su ,&nbsp;Xiaoqiong Zhang ,&nbsp;Rong Chen ,&nbsp;Jiansen Wen ,&nbsp;Bo Wu","doi":"10.1016/j.commatsci.2025.113787","DOIUrl":"10.1016/j.commatsci.2025.113787","url":null,"abstract":"<div><div>High-entropy nitrides (HENs) have been extensively studied for their exceptional mechanical properties, making them promising candidates for surface modification in machining tools and aerospace materials. However, the mechanisms by which nitrogen content influences the structure and mechanical properties of HENs remain unclear. This study constructed a theoretical model for ordered FCC_(AlCrMoTiV)_1-XN_X HENs based on the site occupying fractions (SOFs) of metal atoms and the preferred occupying distribution (POD) of nitrogen atoms. Using density functional theory, we investigated the microscopic structure and mechanical properties of these nitrides. The results show that the nitrogen content significantly affects the lattice distortion of HENs and the strength of chemical bonding, thereby altering their mechanical properties. At the ground state, the lattice distortion reaches a minimal value when the nitrogen content is 46.67 %, and the Youngʼs modulus <span><math><mrow><mi>E</mi></mrow></math></span>, and hardness <span><math><mrow><mi>H</mi></mrow></math></span> are 361.06, and 22.58 GPa, respectively. In addition, we further predicted the temperature-dependent lattice distortion and mechanical properties of FCC_(AlCrMoTiV)_1-XN_X HENs. When nitriding reaches saturation, lattice distortion is most strongly influenced by temperature. The HEN with 41.82 % nitrogen content exhibits the most outstanding mechanical properties. Even when the temperature rises to 1273 K, it maintains a hardness of 17.38 GPa and retains its ductility.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113787"},"PeriodicalIF":3.1,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444358","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":"Atomistic modelling of femtosecond laser melting of Pb nanoparticles embedded in Al film","authors":"Mikhail I. Arefev,&nbsp;Leonid V. Zhigilei","doi":"10.1016/j.commatsci.2025.113786","DOIUrl":"10.1016/j.commatsci.2025.113786","url":null,"abstract":"<div><div>Ultrashort pulse laser irradiation of nanoparticles embedded into a matrix with a higher melting point presents a case study for investigation of the kinetics and mechanisms of nanoscale melting occurring in the absence of surface nucleation of liquid phase. The ultrahigh heating rates induced by femtosecond laser irradiation, ∼10¹⁵ K/s, create conditions of substantial superheating prior to the onset of rapid homogeneous melting. The suppression of surface nucleation of liquid phase in the embedded nanoparticles can further increase the maximum values of superheating, but the detailed understanding of the kinetics and mechanisms of melting under confinement by the matrix material is still lacking. In this study, the melting of an octahedral 20 nm Pb nanoparticle embedded into a 30-nm-thick Al film and irradiated by a 110 fs laser pulse is investigated in a series of molecular dynamics simulations. The heating of the embedded Pb nanoparticle is found to be a multi-stage process controlled by the relative strength of the electron–phonon coupling of the nanoparticle and matrix material. The compression of the nanoparticle due to the confined thermal expansion and volume increase upon melting has a strong effect on the equilibrium melting temperature. When this effect is accounted for, the maximum level of superheating achievable prior to melting is consistent with that required for the onset of homogeneous melting in bulk systems. The key factors that define the kinetics of melting at moderate laser fluences are (1) the negative feedback to the melting process provided by the compressive stresses generated due to the volume expansion upon melting of the Pb nanoparticle, (2) the stabilization of the crystal structure in the vicinity of semicoherent {1<!--> <!-->1<!--> <!-->1} interfaces with the matrix, and (3) the gradual resupply of the thermal energy transformed to the heat of melting by the heat transfer from the Al matrix. As a result, the laser fluence range where the melting proceeds slowly, on the timescale of hundreds of picoseconds, is substantially expanded as compared to free-standing nanoparticles or films irradiated by ultrashort laser pulses.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113786"},"PeriodicalIF":3.1,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143444357","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":"The spin–orbit coupling induced stereochemical activity and nonlinear optical response in Pb2BO3X (X = Cl, Br, I)","authors":"Jialong Wang,&nbsp;Mei Hu,&nbsp;Yaru Wang,&nbsp;Qun Jing,&nbsp;Haiming Duan,&nbsp;Zhaohui Chen","doi":"10.1016/j.commatsci.2025.113783","DOIUrl":"10.1016/j.commatsci.2025.113783","url":null,"abstract":"<div><div>Spin-orbit coupling (SOC) has gained significant attention for its ability to modify electronic structures and optical properties. In this study, first-principles calculations are employed to investigate the electronic structures and optical properties of Pb₂BO₃X (X = Cl, Br, I) induced by SOC. The results reveal that SOC induces band downshifting and splitting at the top of the valence band (VB) and the bottom of conduction band (CB), leading to decreasement of GGA-PBE and HSE06 bandgaps. The GGA-PBE bandgaps of Pb₂BO₃X (X = Cl, Br, I) decrease from 3.55, 3.33, and 3.00 eV to 3.42, 3.11, and 2.70 eV, respectively, and the reduced HSE06 bandgaps (4.27, 3.88, and 3.50 eV for Pb₂BO₃Cl, Pb₂BO₃Br, and Pb₂BO₃I) are closer to experimental values. It is also observed that the stereochemical activity of lone pairs around the Pb atoms is enhanced with the inclusion of SOC. Furthermore, SOC leads to attenuated second harmonic generation (SHG) coefficients for Pb₂BO₃X (X = Cl, Br, I), with values of 9.00, 10.00, 11.34 × KDP (KH₂PO₄), which are in closer agreement with experimental values. Using the “<em>shifting of conduction band</em>” method, we find that the band splitting and downshifting induced by SOC contribute to a reduction in the effective SHG response. These findings provide valuable insights into the role of SOC in tuning the electronic and optical properties of Pb₂BO₃X (X = Cl, Br, I), offering potential pathways for designing materials with enhanced nonlinear optical responses.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113783"},"PeriodicalIF":3.1,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143437482","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":"Atomistic simulation of Guinier–Preston zone nucleation kinetics in Al–Cu alloys: A neural network-driven kinetic Monte Carlo approach","authors":"Heting Liao ,&nbsp;Jun-Ping Du ,&nbsp;Hajime Kimizuka ,&nbsp;Shigenobu Ogata","doi":"10.1016/j.commatsci.2025.113771","DOIUrl":"10.1016/j.commatsci.2025.113771","url":null,"abstract":"<div><div>The kinetic Monte Carlo (kMC) method is employed to simulate time-dependent precipitation nucleation via vacancy jumps during alloy aging. Unlike pure metals, the activation energy for vacancy jumps in alloy systems depends on the local chemical structure, and needs to be recalculated at each kMC step. Traditionally, approximated activation energies derived from that of pure metal and the energy difference before and after the vacancy jump are used, however, they lack quantitative reliability. This study developed a neural network (NN) for face-centered cubic Al–Cu alloys to predict activation barriers based on local chemical structures, significantly accelerating barrier estimation compared to on-the-fly nudged elastic band analyses. NN-based kMC simulations revealed single-layer and double-layer Guinier–Preston (GP) zone formation in Al–2.0 at%Cu alloys. The incubation times of GP zones at 300 and 350 K were quantitatively determined, showing good agreement with experimental observations.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113771"},"PeriodicalIF":3.1,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143429247","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":"Atomic-scale understanding of interfacial structure and chemistry effects on hydrogen trapping and migration in Cu-precipitation-strengthened steels","authors":"S. Qiu,&nbsp;Q. Yu,&nbsp;Z.B. Jiao","doi":"10.1016/j.commatsci.2025.113778","DOIUrl":"10.1016/j.commatsci.2025.113778","url":null,"abstract":"<div><div>Cu-nanoparticles strengthened steels have received considerable attention due to their high strength and excellent resistance to hydrogen embrittlement, but an atomistic understanding of hydrogen-precipitate interaction mechanisms have not been clearly elucidated. In this study, we thoroughly investigate the influence of crystal lattice, interfacial structure, and solute segregation on hydrogen trapping and migration behaviors in a Fe–Cu–(Ni,Mn) system by using first-principles calculations. Our results shows that the Cu/Fe heterophase interfaces, rather than the precipitate cores, are preferable hydrogen trapping sites, and the hydrogen solution enthalpy of the interfaces follows the order of fcc-Cu/bcc-Fe &lt; 9R-Cu/bcc-Fe &lt; bcc-Cu/bcc-Fe. We found that the interfacial misfit and solute segregation are two important factors in determining the hydrogen trapping energetics. Specifically, large interfacial misfit can induce large fluctuations in interstitial volume, which results in large space for hydrogen trapping. Moreover, large interfacial misfit also leads to a large energy barrier and a rugged energy landscape for hydrogen migration along and across the Cu/Fe interfaces, which results in decreased hydrogen mobility at the interfaces. In addition, solute segregation of Mn and Ni at the Cu/Fe heterophase interfaces can further enhance the hydrogen trapping due to their strong chemical bonding with hydrogen atoms. Finally, we compared our calculation results with experimental observations, which shows a satisfactory agreement. These findings shed insights into the mechanism of the interfacial structure and chemistry effects on hydrogen trapping, which helps in the design of novel steels with high resistance to hydrogen embrittlement by interfacial engineering.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113778"},"PeriodicalIF":3.1,"publicationDate":"2025-02-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420071","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 dependence of quantum transport properties on topological nodal-line semimetal bilayer borophene","authors":"C.J. Páez-González ,&nbsp;C.E. Ardila-Gutiérrez ,&nbsp;D.A. Bahamon","doi":"10.1016/j.commatsci.2025.113757","DOIUrl":"10.1016/j.commatsci.2025.113757","url":null,"abstract":"<div><div>This work presents the electronic and transport properties of bilayer borophene nanoribbons. In the first part, a four-orbital tight-binding model is derived by fitting the <em>ab initio</em> band structure. The transport properties of armchair and zigzag bilayer borophene nanoribbons are then analyzed, both with and without periodic boundary conditions. In both scenarios, the nodal line causes conductance to increase with width and exhibit oscillations in narrow nanoribbons. Additionally, plots of current and charge density reveal that edge states have a more pronounced impact in narrower nanoribbons. Finally, uniaxial tensile strain is introduced as a tool to engineer the number of available transport channels.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113757"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420083","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":"Concavity-based local erosion and sphere-size-based local dilation applied to lithium-ion battery electrode microstructures for particle identification","authors":"Francois L.E. Usseglio-Viretta,&nbsp;Paul Gasper,&nbsp;Nina Prakash,&nbsp;Melissa Popeil,&nbsp;Kandler Smith,&nbsp;Donal P. Finegan","doi":"10.1016/j.commatsci.2025.113758","DOIUrl":"10.1016/j.commatsci.2025.113758","url":null,"abstract":"<div><div>Performance metrics of lithium-ion batteries can be extracted from the analysis of electrode microstructures nanoscale imaging. The characterization workflow can involve a challenging particle identification, or instance segmentation, step. In this work, we propose a new identification method based on an original transformation: a sphere-size-based local dilation followed by a concavity-based local erosion, that is local morphology closing. The new transformation is much more efficient than the global morphology closing, with correct identification achieved with only 1.7 % dilation volume and 2.6 % erosion volume on a test geometry, compared to 39.2 % and more than 50 %, respectively, with its global counterpart. The new method has been then benchmarked versus other identification algorithms (watershed and pseudo coulomb repulsive field) on a real electrode microstructure with equal or better segmentation achieved.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113758"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420084","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A multiscale approach to structural relaxation and diffusion in metallic glasses","authors":"Anh D. Phan ,&nbsp;Do T. Nga ,&nbsp;Ngo T. Que ,&nbsp;Hailong Peng ,&nbsp;Thongchanh Norhourmour ,&nbsp;Le M. Tu","doi":"10.1016/j.commatsci.2025.113759","DOIUrl":"10.1016/j.commatsci.2025.113759","url":null,"abstract":"<div><div>Metallic glasses are promising materials with unique mechanical and thermal properties, but their atomic-scale dynamics remain challenging to understand. In this work, we develop a unified approach to investigate the glass transition and structural relaxation in CoCrNi, <figure><img></figure> , <figure><img></figure> , and <figure><img></figure> metallic glasses. Molecular dynamics (MD) simulation is employed to analyze the radial distribution function at different temperatures and accurately determine the glass transition temperature. We then combine this temperature with the Elastically Collective Nonlinear Langevin Equation (ECNLE) theory to predict the temperature dependence of the structural relaxation time, <span><math><mrow><msub><mrow><mi>τ</mi></mrow><mrow><mi>α</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span>. By connecting <span><math><mrow><msub><mrow><mi>τ</mi></mrow><mrow><mi>α</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span> to the diffusion constant, the ECNLE predictions of <span><math><mrow><msub><mrow><mi>τ</mi></mrow><mrow><mi>α</mi></mrow></msub><mrow><mo>(</mo><mi>T</mi><mo>)</mo></mrow></mrow></math></span> can be compared with those calculated from MD simulations or estimated based on the diffusion constant. By combining atomistic simulation with force-level statistical mechanics, our multiscale approach offers deeper insights into relaxation dynamics and diffusion across various timescales. The relationship between the glass transition and the liquidus temperature is elucidated. This study enhances understanding of the glassy dynamics and properties in complex amorphous materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113759"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420086","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 novel phase of germagraphene — Quasi-direct bandgap and anisotropic carrier mobility with potential optoelectronic response","authors":"Asfakujjaman ,&nbsp;Deep Mondal ,&nbsp;N. Bedamani Singh ,&nbsp;Debnarayan Jana","doi":"10.1016/j.commatsci.2025.113762","DOIUrl":"10.1016/j.commatsci.2025.113762","url":null,"abstract":"<div><div>The experimental feasibility of implanting germanium into single-layer graphene (ACS Nano 12 2018 4641) motivates us to propose a new phase of monolayer rectangular germa-graphene (R-GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>) using first-principles calculations. In this article, we predict and critically explore a novel formation of germa-graphene monolayer with all its structural intricacies, underlying electronic nature, carrier mobility and relaxation time scales added with the subsequent optical response. This novel monolayer exhibits a semiconducting electronic nature with a quasi-direct bandgap of 0.40 eV at a non-high-symmetry location in the Brillouin zone. Lower deformation potential values indicate relatively weaker electron–phonon scattering, facilitating ultrahigh carrier mobility and picosecond order relaxation times. Tiny and anisotropic carrier effective masses suggest rapid carrier transport properties and increase the efficiency of photogenerated electron–hole separation. The optical signatures of this proposed rectangular germa-graphene have been compared with the well-established form of rhombohedral GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>. The real part of the dielectric function indicates the presence of plasma frequency in the parallel polarization direction, signifying a transition from metallic to dielectric behavior. Both the proposed R-GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> and its rhombohedral variants are observed to absorb excitations all over the visible, infrared and near-infrared regimes with detectable birefringence. Such exotic features are key indicative of this R-GeC<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> being one of the better choices for transport and optoelectronic sectors.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"251 ","pages":"Article 113762"},"PeriodicalIF":3.1,"publicationDate":"2025-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143420085","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}