Modelling and Simulation in Materials Science and Engineering最新文献_第9页

Study on the microscopic wear mechanism of nanoparticles sliding stainless steel 纳米颗粒滑动不锈钢微观磨损机理研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-07-06 DOI: 10.1088/1361-651X/ace4e3

Jingting Sun, Z. Yuan, Peng Zheng, Meiling Tang, Ying Wang, Xiao-Xiao Sun, Yan He

{"title":"Study on the microscopic wear mechanism of nanoparticles sliding stainless steel","authors":"Jingting Sun, Z. Yuan, Peng Zheng, Meiling Tang, Ying Wang, Xiao-Xiao Sun, Yan He","doi":"10.1088/1361-651X/ace4e3","DOIUrl":"https://doi.org/10.1088/1361-651X/ace4e3","url":null,"abstract":"In order to reveal the nanoscale friction behavior and wear mechanism of 304 stainless steel during nano particles sliding, this study investigated the effects of sliding velocity and depth on the surface morphology, temperature, mechanical forces, coefficient of friction and sub-surface damage (SSD) of stainless steel by employing molecular dynamics simulations. The results demonstrate that the atoms symmetrically stack on both sides of the sliding grooves during the sliding process. Sliding friction, friction coefficient, defective atoms, phase changing degree and the length of dislocation line increases as the indentation depth of the abrasives, while sliding velocity had little impact on them. Temperature in sliding area and the squeezing effect distinctly increases with the indentation depth the abrasives, which leads more serious damage on the surface of workpiece. The damage layer with a sliding depth of 20 Å can reach about 57.2 Å at a sliding velocity of 100 m s−1, and it has a maximum value of 41.1 Å at a sliding distance of 50 Å. However, increasing sliding velocity can decline the surface SSD layer, which was at a sliding depth of 20 Å. The microscopic atoms evolution presented in the study uncovers the nano-sliding wear mechanism of stainless steel.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-07-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43832580","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: 1

Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell PEM燃料电池温度循环条件下橡胶密封界面泄漏特性研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-07-04 DOI: 10.1088/1361-651X/ace3e4

G. Xu, Ming Li, Xinli Yu, Yu Liu, Xinglong Fang, Xiaoming Huang

{"title":"Study on interfacial leakage characteristics of rubber sealing under temperature cycle conditions in PEM fuel cell","authors":"G. Xu, Ming Li, Xinli Yu, Yu Liu, Xinglong Fang, Xiaoming Huang","doi":"10.1088/1361-651X/ace3e4","DOIUrl":"https://doi.org/10.1088/1361-651X/ace3e4","url":null,"abstract":"The amount of leakage is the only direct indicator of the sealing performance of a proton exchange membrane fuel cell (PEMFC). In this work, a predictive model is developed to quantitatively evaluate the variation of leakage for a PEMFC under temperature cycling conditions. The method first uses the Lattice-Boltzmann method to simulate the gas flow within the contact interfacial gap at various heights. Then the finite element method is used to analyze the local and macroscale contact state of the sealing interface and to clarify the effect of contact stresses on the interfacial gap height. Finally, the generalized Maxwell model, which considers time-temperature transfer and stiffness growth, is used to calculate the interfacial contact stresses under temperature cycling. The validity of the model was verified by comparison with experimental data from the available literature. Further analysis showed that reduced start-up temperature exacerbated the stress relaxation effect and decreased the service life of the seal material. When the start-up temperature is reduced from 25 °C to −20 °C, the model predicts that the service life of the PEMFC will be reduced by 100 temperature cycles or more. The leakage variation in a cycle was also discussed, and it was found that the leakage fluctuation became more and more significant as the number of cycles increased, weakening system reliability.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43804799","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: 1

Ab-initio study about the electronic structure, optical, and transport properties of novel AIn2O4 (A = Ca, Sr, and Na) materials 新型AIn2O4 (A = Ca, Sr, Na)材料的电子结构、光学和输运性质的Ab-initio研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-06-30 DOI: 10.1088/1361-651X/acdfef

B. Gul, Muhammad Salman Khan, Gulzar A. Khan, H. Ahmad

{"title":"Ab-initio study about the electronic structure, optical, and transport properties of novel AIn2O4 (A = Ca, Sr, and Na) materials","authors":"B. Gul, Muhammad Salman Khan, Gulzar A. Khan, H. Ahmad","doi":"10.1088/1361-651X/acdfef","DOIUrl":"https://doi.org/10.1088/1361-651X/acdfef","url":null,"abstract":"Here, using first-principles calculations within the framework of density functional theory, we reported results relating to the structural stability, electronic, optical, and thermoelectric properties of AIn2O4 (A = Ca, Sr, and Na) spinel oxides. Among the three materials CaIn2O4, and NaIn2O4 have a direct bandgap semiconductor nature, whereas the SrIn2O4 shows an indirect bandgap semiconductor nature. These materials’ broad energy bandgaps reveal that the bonds present are strongly covalent in nature. The results of the band structures are also strongly supported by the calculated density of states for the three materials, which also validates their semiconducting nature. Our calculated density of states plots shows an overall similarity trend, indicating that the top of the valence bands in the CaIn2O4 materials originate primarily from the p-states and for SrIn2O4, and NaIn2O4 are due to the s-states of the oxygen anions. Additionally, the linear optical constants like the complex dielectric function, the refractive index, the electron energy loss function, the absorption coefficient, and the reflectivity spectra of these novel spinel oxides are computed and examined in detail for their possible applications in optoelectronic devices. The thermoelectric transport parameters were also calculated, and the findings obtained are presented in depth, indicating that these materials are suitable for thermoelectric device applications. Essentially, the present effort must assist the progress of discrete and integrated semiconductor device applications.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47481699","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 interface and matrix strength on transverse tensile strength of unidirectional CFRP composite 界面和基体强度对单向CFRP复合材料横向抗拉强度的影响

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-06-27 DOI: 10.1088/1361-651X/acde93

Pengfei Bu, W. Ruan, Jiangong Liu

{"title":"Effect of interface and matrix strength on transverse tensile strength of unidirectional CFRP composite","authors":"Pengfei Bu, W. Ruan, Jiangong Liu","doi":"10.1088/1361-651X/acde93","DOIUrl":"https://doi.org/10.1088/1361-651X/acde93","url":null,"abstract":"To illustrate the effect of interface and matrix on the transverse mechanical properties of unidirectional carbon fiber reinforced polymer (UD-CFRP) composites, a calculation method for the transverse tensile strength of UD-CFRP considering the interface cracking process was proposed. The effect of interface crack on the composite stress field was considered based on the representative volume element model with a crack interface, and the crack propagation behavior of interface was simulated by the Benzeggagh-Kenane criterion. The transverse tensile strength of unidirectional T300/BSL914C composites was studied using the theoretical method and finite element (FE) model with random fiber distribution. The theoretical results agreed well with the FE results and the relationships between composite strength, interface strength and matrix strength were provided by the theoretical method. The results show that the interface could be divided into three types according to the strength ratio of interface and matrix, including weakest interface, weak interface, and strong interface. When the interface belongs to the weakest or strong interface, the transverse tensile strength is unaffected by the interface strength and it increases linearly with the increase of matrix strength. When the interface belongs to the weak interface, the transverse tensile strength increases linearly with the increase of interface strength and it is unaffected by matrix strength.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44866830","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

Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy 超声细粒子轰击工艺参数对多晶γ-TiAl合金力学性能影响的原子模拟

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-06-23 DOI: 10.1088/1361-651X/acddff

Zhaoliang Yu, Huidong Cao, B. Zhou, Jianhui Liu, Ruicheng Feng, Jingqi Wang, Wenle Yang

{"title":"Atomic simulation of the effect of supersonic fine particle bombardment process parameters on the mechanical properties of polycrystalline γ-TiAl alloy","authors":"Zhaoliang Yu, Huidong Cao, B. Zhou, Jianhui Liu, Ruicheng Feng, Jingqi Wang, Wenle Yang","doi":"10.1088/1361-651X/acddff","DOIUrl":"https://doi.org/10.1088/1361-651X/acddff","url":null,"abstract":"γ-TiAl alloys are the most promising lightweight high-temperature structural materials, but the materials often fail from the surface, which is mainly attributed to the stress state of the material surface. In this paper, the orthogonal experiment method and molecular dynamics modeling are used to choose a set of the best process parameters for supersonic fine particle bombardment (SFPB). Furthermore, by determining the optimal process parameters, this study examines the influence of residual stress distribution on the mechanical properties of the material under various process conditions. The simulation results reveal that the residual stress distribution is minimally impacted by particle radius, nonetheless, maintaining a moderate level of compressive residual stress within a specific range can substantially augment both the tensile strength and indentation hardness. An increase in the number of particles results in a more uniform distribution of surface residual stresses. Conversely, an increase in the number of impacts causes stress concentration to intensify at the particle’s contact point, and thus a deeper distribution of residual stress is observed. This study illustrates how the mechanical properties of polycrystalline γ-TiAl alloy are affected by the process parameters of SFPB in terms of atomic size in order to develop and select the optimal SFPB parameters.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-06-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48234654","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: 1

Synergistic effect of multi-element co-segregation on mechanical properties of Mg 101ˉ2 twin grain boundary 多元素共偏析对mg101 - 2孪晶界力学性能的协同效应

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-06-22 DOI: 10.1088/1361-651X/ace0d2

Jiarui Lin, Huihui Han, Yanzhong Tian, X. Pang, G. Qin

{"title":"Synergistic effect of multi-element co-segregation on mechanical properties of Mg 101ˉ2 twin grain boundary","authors":"Jiarui Lin, Huihui Han, Yanzhong Tian, X. Pang, G. Qin","doi":"10.1088/1361-651X/ace0d2","DOIUrl":"https://doi.org/10.1088/1361-651X/ace0d2","url":null,"abstract":"Properties of grain boundaries (GBs) are pronouncedly influenced by alien elemental segregation. Synergistic effect of co-segregation behavior on mechanical properties of Mg 101ˉ2 twin GB was systematically investigated with first-principles calculations. Ten elements (Ni, Mn, Zn, Al, Ag, Ti, Li, Zr, Y, Ca) for single segregation and four solute combinations (Al–Ca, Al–Y, Zn–Ca, Zn–Y) for co-segregation were chosen respectively, the segregation energies and solubility energies with different elemental concentrations were calculated to evaluate the thermodynamic stability of corresponding segregated GBs. These solute atoms have unique effects on the stability of the system, and the interaction between solute atoms also has a synergistic effect on the stability of the system. It is found that the segregation tendency is enhanced and the GB structure tends to be stable with the increase of the concentration of solute atoms at the appropriate sites, regardless of single-element segregation or co-segregation. The redistribution of GB charges due to co-segregation significantly affects the binding and mechanical properties of GBs. With the increase of the co-segregation concentration, the lamellar charge is transferred between the matrix and the twins, which further enhances the electron hybridization and leads to a notable enhancement of interface binding. This shows that the appropriate combination of solute elements can effectively improve the mechanical properties of the interface. The manuscript reveals the theoretical understanding of the effect of elemental segregation on the mechanical properties of GB, and provides design ideas for the tuning of mechanical properties of magnesium alloy by GB engineering.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-06-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41861398","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: 1

Dynamic damage characteristic of CFRP target by Ti-6Al-4V alloy flake impact at high speed Ti-6Al-4V合金薄片高速冲击CFRP靶材的动态损伤特性

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-05-31 DOI: 10.1088/1361-651X/acda4f

Enling Tang, Xinxin Wang, Lei Li, Hui Peng, Chuang Chen, Yafei Han, Mengzhou Chang, K. Guo, Liping He

{"title":"Dynamic damage characteristic of CFRP target by Ti-6Al-4V alloy flake impact at high speed","authors":"Enling Tang, Xinxin Wang, Lei Li, Hui Peng, Chuang Chen, Yafei Han, Mengzhou Chang, K. Guo, Liping He","doi":"10.1088/1361-651X/acda4f","DOIUrl":"https://doi.org/10.1088/1361-651X/acda4f","url":null,"abstract":"The development of carbon fiber reinforced plastic (CFRP) has revolutionized the light-weight protection materials industry. In the field of aviation, understanding the damage characteristics of CFRP under high-speed impacts is vital to design aero turbofan engines with lightweight fan cases. This study uses a refined solid model of CFRP laminates created by TexGen. ABAQUS/Explicit and VUMAT user subroutine were used to simulate the failure process of CFRP laminates caused by ballistic impact experiments. The study performs a detailed analysis of data recorded during the experiment conducted where Ti-6Al-4V alloy flakes impacted CFRP laminates at velocities ranging from 156.9 m s−1 to 297 m s−1 using a light gas gun. Image recordings through high-speed cameras and 3D-DIC help identify macroscopic damage characteristics like morphology and strain of CFRP laminates. Reliability of numerical simulations was verified via dynamic strain time history curves, scanning electron microscope microstructure images and damage element morphology. Deformation processes such as matrix cracking, fiber pull-out, and delamination play a crucial role in absorbing most of the initial kinetic energy of Ti-6Al-4V alloy flake, and therefore protect the laminate. Given our findings combined with the deformation characteristics and energy absorption mechanism of ballistic impacts, a reliable numerical simulation method for the damage characteristics of Ti-6Al-4V alloy flake penetrating CFRP laminates is presented that provides a basis for designing composite case containment systems.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":" ","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44813487","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

Structure and thermodynamics of liquid ruthenium and ruthenium-based alloys from ab initio and classical molecular dynamics with embedded atom model potentials 从从头算和嵌入原子模型势的经典分子动力学研究液体钌和钌基合金的结构和热力学

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-05-31 DOI: 10.1088/1361-651X/acda50

A. Ayadim, L. Levrel, S. Amokrane

引用次数: 0

Numerical explorations of solvent borne adhesives: a lattice-based approach to morphology formation 溶剂型胶粘剂的数值探索：一种基于晶格的形态形成方法

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-05-28 DOI: 10.1088/1361-651X/acee5b

Vì C. E. Kronberg, S. Muntean, N. Kröger, A. Muntean

引用次数: 0

Fastening solutions on composite structures: model and verifications of contact with friction, progressive composite damage, and ductile metal damage 复合材料结构的紧固解决方案：摩擦接触、渐进复合材料损伤和延性金属损伤的模型和验证