Modelling and Simulation in Materials Science and Engineering最新文献

{"title":"Moment tensor potential for static and dynamic investigations of screw dislocations in bcc Nb","authors":"Nikolay Zotov, Konstantin Gubaev, Julian Wörner, Blazej Grabowski","doi":"10.1088/1361-651x/ad2d68","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2d68","url":null,"abstract":"A new machine-learning interatomic potential, specifically a moment tensor potential (MTP), is developed for the study of screw-dislocation properties in body-centered-cubic (bcc) Nb in the thermally- and stress-assisted temperature regime. Importantly, configurations with straight screw dislocations and with kink pairs are included in the training set. The resulting MTP reproduces with near density-functional theory (DFT) accuracy a broad range of physical properties of bcc Nb, in particular, the Peierls barrier and the compact screw-dislocation core structure. Moreover, it accurately reproduces the energy of the easy core and the twinning-anti-twinning asymmetry of the critical resolved shear stress (CRSS). Thereby, the developed MTP enables large-scale molecular dynamics simulations with near DFT accuracy of properties such as for example the Peierls stress, the critical waiting time for the onset of screw dislocation movement, atomic trajectories of screw dislocation migration, as well as the temperature dependence of the CRSS. A critical assessment of previous results obtained with classical embedded atom method potentials thus becomes possible.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140314165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of surface elasticity and surface viscoelasticity on liquid inclusions in solid materials","authors":"Dong Mao, Jiaxi Zhao, Jin He","doi":"10.1088/1361-651x/ad2c34","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2c34","url":null,"abstract":"The effects of surface elasticity and surface viscoelasticity as well as surface tension on the deformation of solids with liquid inclusions are investigated using a finite element (FE) method. Both surface tension and surface elasticity stiffen the solids with liquid inclusions. The surface tension in elastic capillary number is replaced with surface Young’s modulus to define the second elastic capillary number. The aspect ratio of the included liquids is used to indicate the stiffening effect for both numbers. A smaller aspect ratio corresponds to a larger stiffening effect. In a typical FE analysis, when either number is 1 and the applied strain is 4%, the aspect ratio decreases by 7.4% due to surface tension and 2.6% due to surface elasticity. Compared to surface tension, surface elasticity has a similar but smaller influence on the deformation of solids with liquid inclusions. Extensive FE calculations are performed to establish the fitting formula for the aspect ratio as a function of elastic capillary number, the second elastic capillary number, and the applied strain. Surface viscoelasticity is modelled in the FE method by converting surface viscoelastic properties into the viscoelastic properties of the equivalent shell. The time-dependent aspect ratio due to surface viscoelasticity is presented and FE results show the same trend as those calculated from the approximated theory. The internal pressure of the included liquid is obtained from FE analysis and is compared with the theoretical estimation employing the Young–Laplace equation.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140313967","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A generalized time-domain constitutive finite element approach for viscoelastic materials","authors":"Eric Abercrombie, J Gregory McDaniel, Timothy Walsh","doi":"10.1088/1361-651x/ad2ba1","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2ba1","url":null,"abstract":"Despite the existence of time domain finite element formulations for viscoelastic materials, there are still substantial ways to improve the analysis. To the authors’ knowledge, the formulation of the problem is always done with respect to a single constitutive relation and so limits the implementer to a single scheme with which to model relaxation. Furthermore, all current constitutive relations involve the finding of fitting parameters for an analytical function, which is a sufficiently painful process to warrant the study of best fitting procedures to this day. In contrast, this effort is the first full derivation of the two dimensional problem from fundamental principles. It is also the first generalization of the problem, which frees users to select constitutive relations without re-derivation or re-expression of the problem. This approach is also the first approach to the problem that could lead to the elimination of constitutive relations for representing relaxation in viscoelastic materials. Following, the full derivation, several common constitutive relations are outlined with analysis of how they may best be implemented in the generalized form. Several expressions for viscoelastic terms are also provided given linear, quadratic, and exponential interpolation assumptions.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140314227","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Mechanical response of van der Waals and charge coupled carbon nanotubes","authors":"Aningi Mokhalingam, Indranil S Dalal, Shakti S Gupta","doi":"10.1088/1361-651x/ad29af","DOIUrl":"https://doi.org/10.1088/1361-651x/ad29af","url":null,"abstract":"This work investigates the mechanical response of single-walled carbon nanotubes (SWCNTs) coupled through van der Waals and electrostatic forces using molecular dynamic (MD) simulations and a continuum model. In MD simulations, the covalent bond interactions between the carbon atoms are modeled using three sets of ReaxFF potential parameters (Strachan <italic toggle=\"yes\">et al</italic> 2003 <italic toggle=\"yes\">Phys. Rev. Lett.</italic>\u0000<bold>91</bold> 098301; Srinivasan <italic toggle=\"yes\">et al</italic> 2015 <italic toggle=\"yes\">J. Phys. Chem.</italic> A <bold>119</bold> 571–80; Damirchi <italic toggle=\"yes\">et al</italic> 2020 <italic toggle=\"yes\">J. Phys. Chem.</italic> C <bold>124</bold> 20488–97). The dynamic charges, dependent on the local environment, are calculated employing the charge equilibrium formalism within the ReaxFF. In the continuum model, the SWCNTs are modeled using the geometrically nonlinear Euler-Bernoulli beam theory. The Galerkin’s approach is used to discretize the equations of motion. An approximate model to account for the end charge concentration in the SWCNTs, calibrated from the MD data, is incorporated into the beam model. The pair of SWCNTs are prescribed with two sets of boundary conditions: Fixed–fixed and fixed–free. The pull-in voltages at which the two SWCNTs snap onto each other with fixed–fixed boundary conditions obtained from the MD simulations using the potential parameters of Strachan <italic toggle=\"yes\">et al</italic> (2003 <italic toggle=\"yes\">Phys. Rev. Lett.</italic>\u0000<bold>91</bold> 098301), Srinivasan <italic toggle=\"yes\">et al</italic> (2015 <italic toggle=\"yes\">J. Phys. Chem.</italic> A <bold>119</bold> 571–80) and Damirchi <italic toggle=\"yes\">et al</italic> (2020 <italic toggle=\"yes\">J. Phys. Chem.</italic> C <bold>124</bold> 20488–97) agree within an error of <inline-formula>\u0000<tex-math><?CDATA ${sim}0.5%$?></tex-math>\u0000<mml:math overflow=\"scroll\"><mml:mrow><mml:mo>∼</mml:mo></mml:mrow><mml:mn>0.5</mml:mn><mml:mi mathvariant=\"normal\">%</mml:mi></mml:math>\u0000<inline-graphic xlink:href=\"msmsad29afieqn1.gif\" xlink:type=\"simple\"></inline-graphic>\u0000</inline-formula>, <inline-formula>\u0000<tex-math><?CDATA ${sim}0.5%$?></tex-math>\u0000<mml:math overflow=\"scroll\"><mml:mrow><mml:mo>∼</mml:mo></mml:mrow><mml:mn>0.5</mml:mn><mml:mi mathvariant=\"normal\">%</mml:mi></mml:math>\u0000<inline-graphic xlink:href=\"msmsad29afieqn2.gif\" xlink:type=\"simple\"></inline-graphic>\u0000</inline-formula>, and 7.2%, respectively, with those computed from the nonlinear beam theory. For fixed–free boundary conditions, the role of geometric nonlinearity is found to be insignificant. However, for this case, the concentrated charges play a significant role in determining the pull-in voltages. The post-pull-in response of the SWCNTs for both boundary conditions is investigated in detail through the MD simulations. The post-pull-in results presented here can be used as a benchmark for results obtained from continuum models in the future. Further, ","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140313961","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Effects of grain boundary and gradient structure on machining property of CoCrFeMnNi alloys","authors":"Yu-Sheng Lu, Thi-Xuyen Bui, Te-Hua Fang","doi":"10.1088/1361-651x/ad2af5","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2af5","url":null,"abstract":"CoCrFeMnNi high-entropy alloy (HEA) has a high degree of thermodynamic stability and excellent ductility, making it a crucial structural material. However, the plastic deformation and microstructural behavior of gradient grain structured CoCrFeMnNi HEA under cutting remain unclear. In this study, the machining properties of gradient nanostructured CoCrFeMnNi HEA under conventional cutting were investigated by molecular dynamics simulation. The results displayed that the small grain gradient samples exhibited grain size softening. The shear angle and cutting ratio increased with the increase in the grain gradient. The grain boundaries of the low grain gradient samples were damaged and slid during the cutting process. Moreover, the dislocation density increased with the increasing grain gradient. The multi-dislocation nodes and the Lomer–Cottrell junction were produced in the grain coarsening gradient samples, contributing to work hardening. The cutting forces from low to high cutting velocities were 136.70, 147.91, 165.82, and 164.79 nN, which confirmed that the cutting forces increased with increased cutting velocity. This work elucidated the cutting mechanism of the nanostructured CoCrFeMnNi HEA and highlighted the influence of the gradient grain sizes.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140314161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Growth paths in polycrystalline thin films","authors":"D Zöllner","doi":"10.1088/1361-651x/ad2af4","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2af4","url":null,"abstract":"The polycrystalline grain microstructure of metallic thin films coarsens during grain growth in a unique way when the initial grain structure contains multiple grains in the film thickness. A regime with fast coarsening is followed by a regime of slow coarsening. At the same time, the grain structure itself undergoes clear structural changes from a bulk-like to a bamboo-like structure. The overall coarsening process evolves continuously, whereas the growth paths of individual grains do not follow the ones observed and predicted in either two- or three-dimensional grain growth.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-02-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140313968","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Statistics of grain microstructure evolution under anisotropic grain boundary energies and mobilities using threshold-dynamics","authors":"Jaekwang Kim, Nikhil Chandra Admal","doi":"10.1088/1361-651x/ad2787","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2787","url":null,"abstract":"This paper investigates the statistics of two-dimensional grain microstructures during grain growth under anisotropic grain boundary (GB) energies and mobilities. We employ the threshold dynamics method, which allows for unparalleled computational speed, to simulate the full-field curvature motion of grain boundaries in a large polycrystal ensemble. Two sets of numerical experiments are performed to explore the effect of GB anisotropy on the evolution of microstructure features. In the first experiment, we focus on abnormal grain growth and find that GB anisotropy introduces a statistical preference for certain grain orientations. This leads to changes in the overall grain size distribution from the isotropic case. In the second experiment, we examine the development of texture and the growth of twin boundaries for different initial microstructures. We find that texture development and twin growth are more pronounced when the initial microstructure has a dominant fraction of high-angle grain boundaries. Our results suggest effective GB engineering strategies for improving material properties.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140009112","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Application of rigorous interface boundary conditions in mesoscale plasticity simulations","authors":"Jinxin Yu, Alfonso H W Ngan, David J Srolovitz, Jian Han","doi":"10.1088/1361-651x/ad26a0","DOIUrl":"https://doi.org/10.1088/1361-651x/ad26a0","url":null,"abstract":"The interactions between dislocations and interface/grain boundaries, including dislocation absorption, transmission, and reflection, have garnered significant attention from the research community for their impact on the mechanical properties of materials. However, the traditional approaches used to simulate grain boundaries lack physical fidelity and are often incompatible across different simulation methods. We review a new mesoscale interface boundary condition based on Burgers vector conservation and kinetic dislocation reaction processes. The main focus of the paper is to demonstrate how to unify this boundary condition with different plasticity simulation approaches such as the crystal plasticity finite element (CPFEM), continuum dislocation dynamics (CDD), and discrete dislocation dynamics (DDD) methods. In DDD and CDD, plasticity is simulated based on dislocation activity; in the former, dislocations are described as discrete lines while in the latter in terms of dislocation density. CPFEM simulates plasticity in terms of slip on each slip system, without explicit treatment of dislocations; it is suitable for larger scale simulations. To validate our interface boundary condition, we implemented simulations using both the CPFEM method and a two-dimensional CDD model. Our results show that our compact and physically realistic interface boundary condition can be easily integrated into multiscale simulation methods and yield novel results consistent with experimental observations.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140009225","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Twist angle, strain, corrugation and moire unit cell in twisted bi-layer graphene","authors":"Veer Pal, 0009-0000-5435-5614Ajay1","doi":"10.1088/1361-651x/ad2786","DOIUrl":"https://doi.org/10.1088/1361-651x/ad2786","url":null,"abstract":"Knowledge of the internal configuration of carbon atoms inside a moire unit cell of twisted bi-layer graphene (TBG) would enhance the accuracy of many-body quantum mechanical calculations related to TBG. This work put forward a comprehensive theoretical study of moire pattern in TBG, supported with computational analysis; which seek a mechanism to determine the internal configuration of carbon atoms inside a moire unit cell of TBG. This study first time establishes that all twist angles are commensurate twist angles which produce perfectly periodic commensurate moire patterns of TBG. It is also first time established that strain appearing in moire patterns of TBG can occur purely due to intrinsic reasons. Taking some insight from available experimental data related to TBG systems and conventional bi-layer graphene systems, a mathematical model is also presented for corrugation in TBG. Finally we present an universal algorithm to determine the internal configuration of carbon atoms inside a moire unit cell of TBG, which is first of its kind.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"140008740","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Strain-dependent Transition of the Relaxation Dynamics in Metallic Glasses","authors":"Wenqing Zhu, Yao Deng, Junjie Liu, Xin Yan, Xioading Wei","doi":"10.1088/1361-651x/ad29b1","DOIUrl":"https://doi.org/10.1088/1361-651x/ad29b1","url":null,"abstract":"\u0000 Non-exponential relaxation is pervasive in glassy systems and intimately related to unique thermodynamic features, such as glass transition and aging; however, the underlying mechanisms remain unclear. The time scale of non-exponential relaxation goes beyond the time limit (nanosecond) of classic molecular dynamics simulation. Thus, the advanced time scaling atomistic approach is necessary to interpret the relaxation mechanisms at the experimental timescale. Here, we adopted autonomous basin climbing (ABC) to evaluate the long-time stress relaxation. At the same time, based on the energy minimization principle, we carried out simulations at continuum levels on the long-time stress relaxation kinetics of Cu-Zr metallic glass over timescales greater than 100 s. Combined with atomistic and continuum models, we demonstrate that a strain-dependent transition from compressed to stretched exponentials would happen, consistent with recent experimental observations on metallic glasses. Further examination of the spatial and temporal correlations of stress and plastic strain reveals two predominant driving forces: the thermal energy gradient governs in the compressed regime and leads to a release of the local internal stress; in the stretched regime, the strain energy gradient rules and causes long-range structural rearrangements. The discovery of the competition between two driving forces advances our understanding of the nature of aging dynamics in disordered solids.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-02-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139774484","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}