Modelling and Simulation in Materials Science and Engineering最新文献_第2页

DFT analysis of Re-modified WSe2 monolayers for adsorption of CO, C2H2, and C2H4 再修饰 WSe2 单层吸附 CO、C2H2 和 C2H4 的 DFT 分析

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-28 DOI: 10.1088/1361-651x/ad6fbe

Suman Sarkar, Papiya Debnath, Debashis De, Manash Chanda

{"title":"DFT analysis of Re-modified WSe2 monolayers for adsorption of CO, C2H2, and C2H4","authors":"Suman Sarkar, Papiya Debnath, Debashis De, Manash Chanda","doi":"10.1088/1361-651x/ad6fbe","DOIUrl":"https://doi.org/10.1088/1361-651x/ad6fbe","url":null,"abstract":"The sensing performances of the Rhenium (Re) doped Tungsten Diselenide (WSe2) monolayer for detecting small gas molecules such as carbon monoxide (CO), acetylene (C2H2), and ethylene (C2H4) have been analyzed in this paper. Density functional theory and non-equilibrium Green’s function have been used to examine the electrical and geometric structures of re-adorned WSe2 monolayer when subjected to dissolved gas analysis gases in the transformer oil. Hence, the electrochemical characteristics like Band diagram and density of states are detailed. Adsorption systems’ recovery capabilities, Mulliken population, and adsorption energy have been examined to determine their stability. Studies also show that Re-doped WSe2 monolayer exerts deformation and as a result, the band gap narrowed down. At ambient temperature (273 K–300 K), the Re-doped WSe2 exhibits better adsorption of C2H4 over C2H2 and CO as the C2H4 has higher adsorption energy compared to the C2H2 and CO. Besides, <italic toggle=\"yes\">V–I</italic> characteristics of the Re doped WSe2 layer after adsorption of the CO, C2H2, and C2H4 are detailed which signifies the efficacy of the Re doped WSe2 monolayer.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142225375","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}

引用次数: 0

A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures 多晶镍钛诺微结构裂纹生长的晶体非弹性-相场耦合模型

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-27 DOI: 10.1088/1361-651x/ad6fbf

Thirupathi Maloth, Pheobe Appel, Jonah Erlebacher, Somnath Ghosh

{"title":"A coupled crystal inelasticity-phase field model for crack growth in polycrystalline nitinol microstructures","authors":"Thirupathi Maloth, Pheobe Appel, Jonah Erlebacher, Somnath Ghosh","doi":"10.1088/1361-651x/ad6fbf","DOIUrl":"https://doi.org/10.1088/1361-651x/ad6fbf","url":null,"abstract":"This paper introduces a comprehensive computational framework, comprising a finite deformation crystal inelasticity constitutive model and phase field model, for modeling crack growth in superelastic nitinol polycrystalline microstructures. The crystal inelasticity model represents crystal stretching and lattice rotation from elastic mechanisms, as well as local inelastic deformation due to austenite-martensite phase transformation. The phase field formulation decomposes the Helmholtz free energy density into stored elastic energy, phase transformation energy, and crack surface energy components. The elastic energy accounts for tension-compression asymmetry with the formation of the crack through a spectral decomposition. Kinetic Monte Carlo simulations generate equilibrium area fractions of different surface orientations, which serve as weights for the surface energy. An adaptive wavelet-enhanced hierarchical finite element (FE) model is introduced to alleviate high computational overhead in phase field crack simulations. Simulations with the coupled inelasticity phase field model are conducted under various loading conditions including Mode-I tension, a quasi-static Kalthoff experiment, and cyclic loading of polycrystalline microstructures. Crack propagation is effectively predicted by this model, providing valuable insights into the material mechanical behavior with growing cracks.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142225376","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}

引用次数: 0

First-principles study of the interaction of solutes with ∑3(11-1) symmetric tilt grain boundaries in α-Fe α-Fe中溶质与∑3(11-1)对称倾斜晶界相互作用的第一性原理研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-27 DOI: 10.1088/1361-651x/ad6ea9

R M Meftakhutdinov

引用次数: 0

Interface stabilization and propagation in phase field models of solidification: resolving the issue of large driving forces 凝固相场模型中的界面稳定和传播：解决大驱动力问题

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-13 DOI: 10.1088/1361-651x/ad691d

Murali Uddagiri, Marvin Tegeler, Ingo Steinbach

引用次数: 0

Effect of UEVC parameters on cutting surface quality and subsurface damage of single crystal γ-TiAl alloy via atomic simulation 通过原子模拟研究 UEVC 参数对单晶 γ-TiAl 合金切削表面质量和次表面损伤的影响

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-11 DOI: 10.1088/1361-651x/ad6a74

Yuncui Chen, Baocheng Zhou, Huibin Zhu, Haiyan Li, Ruicheng Feng, Hui Cao and Chunli Lei

{"title":"Effect of UEVC parameters on cutting surface quality and subsurface damage of single crystal γ-TiAl alloy via atomic simulation","authors":"Yuncui Chen, Baocheng Zhou, Huibin Zhu, Haiyan Li, Ruicheng Feng, Hui Cao and Chunli Lei","doi":"10.1088/1361-651x/ad6a74","DOIUrl":"https://doi.org/10.1088/1361-651x/ad6a74","url":null,"abstract":"TiAl alloys are favored by the aerospace industry due to its excellent mechanical properties. However, its intrinsic brittleness, the use of conventional cutting (CC) process leads to the problems of high cutting force and high cutting temperature, which in turn affects the machined surface quality. Ultrasonic elliptical vibratory cutting (UEVC) has been proved to be an effective method to improve the surface quality and reduce the subsurface damage of difficult-to-machine materials. This paper compares the effects of CC and UEVC processes on cutting forces and subsurface damage based on molecular dynamics simulation methods, and the effects of elliptical vibration frequencies and amplitude ratios (AR) on surface morphology, roughness, and subsurface damage are investigated. The results show that the cutting force and subsurface damage in the UEVC process are reduced compared with that in the CC. Due to the vibration frequency, the subsurface damage is mainly dominated by atomic clusters, and both surface and subsurface masses show an optimization trend as the vibration frequency decreases. In terms of the AR, the surface quality is better at an AR of 2/3, with less activation of immovable dislocations, and the degree of subsurface damage decreases as the AR increases, and a relatively stable defective structure emerges when the AR is 1/2. The simulation results facilitate an atomic-scale comprehension of the removal mechanism of UEVC and further provide a theoretical foundation for the surface mass and subsurface damage mechanism and optimization of vibrational parameters of UEVC single crystal γ-TiAl alloy.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141941790","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}

引用次数: 0

Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations 裂纹构造对断裂行为和应力屏蔽的影响：分子动力学模拟的启示

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-11 DOI: 10.1088/1361-651x/ad691b

O C Şen and R Janisch

{"title":"Crack configuration influence on fracture behavior and stress shielding: insights from molecular dynamics simulations","authors":"O C Şen and R Janisch","doi":"10.1088/1361-651x/ad691b","DOIUrl":"https://doi.org/10.1088/1361-651x/ad691b","url":null,"abstract":"The fracture behavior of the Ti–Al alloy is significantly affected by its nano-lamellar structure. However, further investigation is still required to fully comprehend how the initial crack configuration influences the lamellar Ti–Al’s deformation behavior. Although molecular dynamics simulations are a great way to study crack-tip interactions in interface-dominated microstructures, the design of the simulation can have an impact on the behavior that is predicted. To shed light on this matter and at the same time to understand the impact of the specific interface structure, a systematic study of crack-tip interface interactions in nano-lamellar two-phase Ti–Al was carried out. The type of interface and crack configuration were varied in these simulations to distinguish between the effects of the microstructure and the crack geometry. Results show that the semi-coherent pseudo twin ( PT) interface is the strongest barrier for crack propagation while the coherent true twin interface ( TT) is the weakest. After a thorough review of the contributing factors, it is evident that the orientation of the crack has a greater impact on its propagation than the aspect ratio of the crack. The stress shielding effectiveness of lamellar interfaces is strongly dependent on the crack configuration. However, regardless of the initial crack set-up, the coherent TT interface appears to be the most effective interface in terms of shielding.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141941789","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}

引用次数: 0

Effect of Bi content and temperature on the shear mechanical properties of Fe-Bi nanocomposites: a molecular dynamics study 铋含量和温度对铁铋纳米复合材料剪切机械性能的影响：分子动力学研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-07 DOI: 10.1088/1361-651x/ad691c

Pan Li, Fazhan Wang, Guangyuan Li, Yuan Fan, Zhanwen Chen, Menghui Liu and Hong Wu

{"title":"Effect of Bi content and temperature on the shear mechanical properties of Fe-Bi nanocomposites: a molecular dynamics study","authors":"Pan Li, Fazhan Wang, Guangyuan Li, Yuan Fan, Zhanwen Chen, Menghui Liu and Hong Wu","doi":"10.1088/1361-651x/ad691c","DOIUrl":"https://doi.org/10.1088/1361-651x/ad691c","url":null,"abstract":"In this study, the effects of Bi content and temperature on the mechanical properties of Fe–Bi nanocomposites were investigated using molecular dynamics simulation. The research reveals that the nanocomposite’s shear strength reaches a peak of 3.785 GPa at a Bi content of 0.15%, attributed to the impediment of dislocation movement by twin boundaries during shearing, resulting in a dynamic ‘Hall–Petch’ effect and exceptional shear performance of the material. The abundant twinning induced around Bi phase inclusions introduces orientational disparities within the crystal, leading to grain misalignments, with dislocations in the grains slipping near the twin boundaries. In the nanocomposites, <100> dislocations merely act as initial sites for reactions, reducing their impact on the material’s strength and fracture behavior. The maximum stress decreases with increasing temperature while the magnitude of atomic transformations increases. The proportion of atoms at grain boundaries is higher at higher temperatures, and the arrangement of atoms at grain boundaries is more complex. At a temperature of 100 K, the dislocation density is highest with the smallest variation, forming a reinforced region within the material. The above results have significant implications for the design of environmentally friendly Bi-containing free-cutting steels.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-08-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141941791","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}

引用次数: 0

Crystal structure identification with 3D convolutional neural networks with application to high-pressure phase transitions in SiO2 利用三维卷积神经网络识别晶体结构，并将其应用于二氧化硅的高压相变

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-08-04 DOI: 10.1088/1361-651x/ad64f3

Linus C Erhard, Daniel Utt, Arne J Klomp and Karsten Albe

引用次数: 0

First principles validation of energy barriers in Ni75Al25 Ni75Al25 中能量障碍的第一原理验证

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-07-23 DOI: 10.1088/1361-651x/ad5c85

Adam Fisher, Julie B Staunton, Huan Wu and Peter Brommer

{"title":"First principles validation of energy barriers in Ni75Al25","authors":"Adam Fisher, Julie B Staunton, Huan Wu and Peter Brommer","doi":"10.1088/1361-651x/ad5c85","DOIUrl":"https://doi.org/10.1088/1361-651x/ad5c85","url":null,"abstract":"Precipitates in nickel-based superalloys form during heat treatment on a time scale inaccessible to direct molecular dynamics simulation, but can be studied using kinetic Monte Carlo (KMC) modelling. This requires reliable values for the barrier energies separating distinct configurations over the trajectory of the system. In this study, we validate vacancy migration barriers found with the Activation-Relaxation Technique nouveau (ARTn) method in partially ordered Ni75Al25 with a monovacancy using published potentials for the atomic interactions against first-principles methods. In a first step, we confirm that the ARTn barrier energies agree with those determined with the nudged elastic band (NEB) method. As the number of atoms used in those calculations is too great for direct ab initio calculations, we cut the cell size to 255 atoms, thus controlling finite size effects. We then use the plane-wave density functional theory code CASTEP and its inbuilt NEB method in the smaller cells. This provides us with a continuous validation chain from first principles to KMC simulations with interatomic potentials (IPs). We evaluate the barrier energies of five further IPs with NEB, demonstrating that none yields values with sufficient reliability for KMC simulations, with some of them failing completely. This is a first step towards quantifying the errors incurred in KMC simulations of precipitate formation and evolution.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.8,"publicationDate":"2024-07-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141785094","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}

引用次数: 0

Temperature effects on the sheath-core bar interface of compositeinsulators: a molecular dynamics and DFT study 复合绝缘体鞘芯棒界面的温度效应：分子动力学和 DFT 研究

IF 1.9 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-07-18 DOI: 10.1088/1361-651x/ad64f2

Jun Xie, Longyin Qiao, Ziqian Liu, Xiaoyu Shi, Ping Huang

{"title":"Temperature effects on the sheath-core bar interface of compositeinsulators: a molecular dynamics and DFT study","authors":"Jun Xie, Longyin Qiao, Ziqian Liu, Xiaoyu Shi, Ping Huang","doi":"10.1088/1361-651x/ad64f2","DOIUrl":"https://doi.org/10.1088/1361-651x/ad64f2","url":null,"abstract":"\u0000 The functioning condition of composite insulators is greatly influenced by the sheath-mandrel interface. In this work, the effects of temperature on the sheath-mandrel system are examined using molecular modeling, taking into account both density functional theory (DFT) and molecular dynamics (MD). The system's interfacial free volume, HOMO/LUMO, number of hydrogen bonds, bond order, center-of-mass distance, and other characteristics define its degradation mechanism. The findings demonstrate that elevated temperatures have the potential to increase the interfacial free volume, the center-of-mass distance, and significantly reduce the number of hydrogen bonds. In addition, DFT simulations show that the bonding strength and non-bonding forces between the interfaces weaken with increasing temperature.High temperatures significantly boost the reactivity of the epoxy resin and silicone rubber chains, indicating that the system's response with some intruders will be catalyzed by the temperature increase.This work looks at the temperature dependence of the sheath-core bar interface degradation from a microscopic perspective, which is important for enhancing the overall performance of composite insulators.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":null,"pages":null},"PeriodicalIF":1.9,"publicationDate":"2024-07-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141824920","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}

引用次数: 0