Modelling and Simulation in Materials Science and Engineering最新文献_第7页

Structural descriptors evaluation for MoTa mechanical properties prediction with machine learning 利用机器学习评估钽锰酸锂机械性能的结构描述符

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2024-01-09 DOI: 10.1088/1361-651x/ad1cd1

Tingpeng Tao, Shu Li, Dechuang Chen, Shuai Li, Dongrong Liu, Xin Liu, Minghua Chen

引用次数: 0

First-principles and machine learning investigation on A4BX6 halide perovskites A4BX6 卤化物包晶的第一性原理和机器学习研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-29 DOI: 10.1088/1361-651x/ad16ef

Pan Zheng, Yiru Huang, Lei Zhang

{"title":"First-principles and machine learning investigation on A4BX6 halide perovskites","authors":"Pan Zheng, Yiru Huang, Lei Zhang","doi":"10.1088/1361-651x/ad16ef","DOIUrl":"https://doi.org/10.1088/1361-651x/ad16ef","url":null,"abstract":"The A4BX6 molecular halide perovskites have received attention owing to their interesting optoelectronic properties at the molecular scale; however, a comprehensive dataset of their atomic structures and electronic properties and associated data-driven investigation are still unavailable now, which makes it difficult for inverse materials design for semiconductor applications (e.g. wide band gap semiconductor). In this manuscript, we employ data-driven methods to predict band gaps of A4BX6 molecular halide perovskites via machine learning. A large virtual design database including 246 904 A4BX6 perovskite samples is predicted via machine learning, based on the model trained using 2740 first-principles results of A4BX6 molecular halide perovskites. In addition, symbolic regression-based machine learning is employed to identify more physically intuitive descriptors based on the starting first-principles dataset of A4BX6 molecular halide perovskites. In addition, different ranking methods are employed to offer a comprehensive feature importance analysis for the halide perovskite materials. This study highlights the efficacy of machine learning-assisted compositional design of A4BX6 perovskites, and the multi-dimensional database established here is valuable for future experimental validation toward perovskite-based wide band gap semiconductor materials.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"8 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139094110","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

Exploring the effects of temperature on the mechanical properties of high-entropy alloy (CoCrFeNiAl0.1) based on molecular dynamics simulation 基于分子动力学模拟探索温度对高熵合金（CoCrFeNiAl0.1）力学性能的影响

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-19 DOI: 10.1088/1361-651x/ad111f

Yunhai Liu, Benteng Che, Xiaowen Wang, Yiyao Luo, Hu Zhang, Ligao Liu, Penghui Xu

{"title":"Exploring the effects of temperature on the mechanical properties of high-entropy alloy (CoCrFeNiAl0.1) based on molecular dynamics simulation","authors":"Yunhai Liu, Benteng Che, Xiaowen Wang, Yiyao Luo, Hu Zhang, Ligao Liu, Penghui Xu","doi":"10.1088/1361-651x/ad111f","DOIUrl":"https://doi.org/10.1088/1361-651x/ad111f","url":null,"abstract":"In order to further explore the influence of temperature on the face-centered cubic (FCC) single-phase crystal CoCrFeNiAl0.1, we conducted a series of Nano-indentation experiments on CoCrFeNiAl0.1 at different temperatures. At room temperature, the effects of indentation can convert a portion of CoCrFeNiAl0.1’s FCC phase into a funnel-shaped hexagonal close-packed (HCP) phase, resulting less deformation on the sides of the indenter. What we analyzed shows that CoCrFeNiAl0.1’s HCP phase has excellent heat resistance and mechanics, allowing CoCrFeNiAl0.1 to maintain great properties in high-temperature environments. However, if <italic toggle=\"yes\">T</italic> ⩾ 1500 K, high temperature will decrease the number of the HCP phases and dislocation density, leading to an accelerated decline in material strength. This research can provide a theoretical relationship between temperature and microstructural evolution for the research and application of CoCrFeNiAl0.1 in high-temperature environments.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"18 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139055808","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

Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software 使用 SCAPS-1D 软件对铜基层状过氧化物太阳能电池性能进行数值模拟

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-15 DOI: 10.1088/1361-651x/ad104e

Aparna Thankappan

{"title":"Numerical simulation of solar cell performance with copper-based layered perovskite using SCAPS-1D software","authors":"Aparna Thankappan","doi":"10.1088/1361-651x/ad104e","DOIUrl":"https://doi.org/10.1088/1361-651x/ad104e","url":null,"abstract":"Perovskite solar cells (PSCs) have garnered extensive research interest due to their potential for efficient, flexible, and cost-effective solar energy production, making them suitable for wearable and low-cost applications. In this study, we successfully synthesized layered copper-based perovskite materials, and subsequently conducted simulations using the Solar Cell Capacitance Simulator SCAPS-1D. This study introduces, a PSC structure with (CH3NH3)2CuCl4 as the active layer. By employing a two-step chemical method, we have successfully synthesized (CH3NH3)2CuCl4, and its optical band gap was determined using Tauc’s extrapolation method. Utilizing the experimentally determined bandgap as the simulation input, we predicted a solar architecture consisting of glass substrate/fluorine-doped tin oxide/TiO2/(CH3NH3)2CuCl4/spiro-OMeTAD/Pt, which exhibited an impressive conversion efficiency of 27.93% along with a fill factor of 62.04%, <italic toggle=\"yes\">J</italic>\u0000sc of 34.39 mA cm−2, and <italic toggle=\"yes\">V</italic>\u0000oc of 1.31 V. Through the software, we conducted a comprehensive study on the impact of back metal contact, hole transport layer, electron transport layer, layer thickness, temperature, and defect density on the overall device performance. These results unveil the development of an environmentally friendly PSC based on methylammonium copper.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"23 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138687888","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

Predicting multi-component, high-temperature metallic glasses by coupling empirical models, CALPHAD, and a genetic algorithm 通过结合经验模型、CALPHAD 和遗传算法预测多组分高温金属玻璃

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-14 DOI: 10.1088/1361-651x/ad15a9

Jerry Howard, Krista Carlson, L. Mushongera

{"title":"Predicting multi-component, high-temperature metallic glasses by coupling empirical models, CALPHAD, and a genetic algorithm","authors":"Jerry Howard, Krista Carlson, L. Mushongera","doi":"10.1088/1361-651x/ad15a9","DOIUrl":"https://doi.org/10.1088/1361-651x/ad15a9","url":null,"abstract":"\u0000 Metallic glasses (MGs) are an emerging class of materials possessing multiple desirable properties including high strength, hardness, and corrosion resistance when compared to their crystalline counterparts. However, most previously studied MGs are not useful in high temperature environments because they undergo the glass transition phenomenon and crystallize below the melting point. In addition, bulk MGs are typically found in multi-component systems, meaning that searching compositional space with a reasonable resolution using computational or experimental methods can be costly. In this study, an in-house developed genetic algorithm-based tool was used to locate alloy compositions with high glass forming ability (GFA) and high-temperature stability in the Ta-Ni-Co-B alloy system. GFA was predicted using an empirical predictive parameter known as P_HSS. High-temperature stability was predicted using the CALPHAD method to calculate liquidus temperature. Justification for the use of P_HSS to predict GFA of high-temperature MGs, as well as the use of liquidus temperature as a predictor of general high-temperature stability, was given in the form of a meta-analysis of previously reported MG compositions. The predictions made using this algorithm were analyzed and are presented herein. While high-temperature stability was the property of interest for this research, this framework could be used in the future to locate alloys with other application-specific material properties. This genetic algorithm-based tool enables the coupling of empirical parameters and CALPHAD to efficiently search multi-component space to locate glass-forming alloys with desirable properties.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"12 10","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138972695","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

Study on the surface microtexture microscopic friction and wear characteristics of 304 stainless steel 304 不锈钢表面微观纹理微观摩擦和磨损特性研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-14 DOI: 10.1088/1361-651X/ad15aa

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

{"title":"Study on the surface microtexture microscopic friction and wear characteristics of 304 stainless steel","authors":"Jingting Sun, Z. Yuan, Meiling Tang, Peng Zheng, Yan He, Ying Wang","doi":"10.1088/1361-651X/ad15aa","DOIUrl":"https://doi.org/10.1088/1361-651X/ad15aa","url":null,"abstract":"In order to reveal the friction behaviour and wear mechanism of nanoscale textures on the friction pair of 304 stainless steel, molecular dynamics simulations were firstly used to investigate the effects of smooth and textured surfaces on the tribological properties of the stainless steel substrate, and then focus on the effects of sliding velocity and depth on the surface morphology, mechanical force, friction coefficient, anisotropy, stress, temperature and dislocations of the textured substrate. The results show that the temperature, friction, stress, and dislocation line length of the textured surface are relatively smaller than those of the non-textured surface, and the textured surface has a smaller and more stable friction factor, which ultimately leads to a reduction of the friction factor by about 0.090. When the sliding distance is 120 Å, the number of defective atoms in the textured substrate is reduced by 12.9%, and its anisotropy is more stable. At the same indentation depth, the average friction coefficient, temperature and anisotropy increase significantly with increasing sliding velocity. The average friction coefficient is maximum when the sliding velocity is increased to 400 m s−1, with a value of about 0.833. The sliding friction, friction coefficient, dislocation line length, number of defect atoms, number of stacked atoms, stress, temperature and anisotropy factor increase with increasing depth of abrasive indentation. The average friction coefficient is minimum at a sliding depth of 4 Å, with a value of about 0.556, and the number of defective atoms is reduced by 83.2%. This indicates that textured surface treatment of 304 stainless steel and selection of appropriate sliding parameters can effectively reduce the wear during the friction process and improve the wear resistance of the substrate.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"44 6","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138971447","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

Investigating the electronic structure, elastic, magnetic, and thermoelectric nature of NiVXSc1-XSb quaternary half-Heusler alloys 研究 NiVXSc1-XSb 四元半休斯勒合金的电子结构、弹性、磁性和热电性质

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-12 DOI: 10.1088/1361-651x/ad1493

G. Benabdellah, Djaafri toufik, Mohamed Mokhtari, Muhammad Salman Khan, A. Tawfeek, Hijaz Ahmad

{"title":"Investigating the electronic structure, elastic, magnetic, and thermoelectric nature of NiVXSc1-XSb quaternary half-Heusler alloys","authors":"G. Benabdellah, Djaafri toufik, Mohamed Mokhtari, Muhammad Salman Khan, A. Tawfeek, Hijaz Ahmad","doi":"10.1088/1361-651x/ad1493","DOIUrl":"https://doi.org/10.1088/1361-651x/ad1493","url":null,"abstract":"\u0000 The structural, electronic, magnetic, elastic, and thermoelectric properties of NiVxSc1-xSb half Heusler alloys with different compositions were investigated employing a self-consistent first-principles-based calculation that uses the full-potential linearized-augmented-plane-wave method. The structural characteristics, such as the bulk modulus and lattice constants, are examined with various vanadium concentrations. The accurately modified Becke Johnson potential was used to calculate the band gap energies. The equilibrium lattice parameter of NiScSb type-I structure has the lowest energy and seems to be most stable among the other configurations with a lattice constant value of 6.04 Å, which deviates from the experimental results by up to 0.5%. The bulk modulus rises as the lattice constant decreases. The ground states of the studied alloy structures are dynamically stable, as concluded by the non-existence of negative phonon frequency. The band structure of NiScSb (for x = 0) was predicted as a non-magnetic semiconductor with an indirect band nature, and an energy gap value of 0.244 eV along (Γ-point > X). This tendency was further supported by the symmetrical shape of the curves that reflect the densities of states for these configuration channels. The thermoelectric characteristics of these various combinations were also thoroughly investigated and discussed.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"36 23","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139008865","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

Numerical simulation of nanosecond laser drilling of 316L stainless steel: addition of laser focus and analysis of manufacturing process 316L 不锈钢纳秒激光钻孔的数值模拟：增加激光焦点和分析制造过程

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-08 DOI: 10.1088/1361-651x/ad0e79

Junliang Zhao, Chen Li, Jing Wang

引用次数: 0

First-principles studies of oxygen interstitial dopants in RbPbI3 halide for perovskite solar cells 用于包晶太阳能电池的 RbPbI3 卤化物中氧间隙掺杂物的第一性原理研究

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-12-07 DOI: 10.1088/1361-651x/ad104f

Chongyao Yang, Wei Wu, Kwang-Leong Choy

{"title":"First-principles studies of oxygen interstitial dopants in RbPbI3 halide for perovskite solar cells","authors":"Chongyao Yang, Wei Wu, Kwang-Leong Choy","doi":"10.1088/1361-651x/ad104f","DOIUrl":"https://doi.org/10.1088/1361-651x/ad104f","url":null,"abstract":"Recently perovskite solar cells (PSCs) have caught much attention. Oxygen atom (O1) and molecule (O2) are important dopants to influence the stability of the structural, electronic and optical properties, thus the performance of PSCs. RbPbX3-type perovskites have fantastic chemical stability and good power conversion efficiency. Here we have studied the effects of interstitial O1 and O2 on the structural properties, and hence the electronic structure of RbPbI3 from first principles. We have included the van der Waals (vdW) forces into our density-functional-theory calculations. The formation of dopant level within the pristine band gap has been found when incorporating oxygen. The defect level, dominated by oxygen and iodine, is above the valence band maximum by 0.5–1.3 eV, depending on the location of the defects in the bulk. In addition, we can see the bandwidths of the defect levels are very narrow, which could trap the electron and affect the transport properties. In addition, a metallic state has been found in our calculations for interstitial oxygen molecule when there are strong O–O, O–Pb, and O–I bonds, indicating the complex nature of oxygen-doped PSCs. The comparison between the defect formation energies when doping oxygen atom and molecules is consistent with the previous report about oxygen-molecule passivation of PSCs. Our work has therefore provided important theoretical insight to the effect of oxygen dopants on the electronic structure of RbPbI3.","PeriodicalId":18648,"journal":{"name":"Modelling and Simulation in Materials Science and Engineering","volume":"6 1","pages":""},"PeriodicalIF":1.8,"publicationDate":"2023-12-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138687750","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

3D finite element simulation of scratch testing to quantify experimental failure mechanisms of a thin film 三维有限元模拟划痕测试，量化薄膜的实验失效机制

IF 1.8 4区材料科学

Modelling and Simulation in Materials Science and Engineering Pub Date : 2023-11-24 DOI: 10.1088/1361-651x/ad0ce1

José R Pérez-Higareda, Uriel Jirón-Lazos, Zeuz Montiel-González, Dalia A Mazón-Montijo, Andrés M Garay-Tapia, David Torres-Torres

引用次数: 0