Computational Materials Science最新文献_第10页

Research on the adsorption mechanism and the effect of sulfur-inhibiting shuttle of lithium polysulfides on Mn3O4 for lithium-sulfur batteries 锂硫电池用多硫化锂在 Mn3O4 上的吸附机理及硫抑制梭效应研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-10-01 DOI: 10.1016/j.commatsci.2024.113376

Yaofang Zhang , Fengyi Shang , Cunlong Dong , Xiantao Hou , Huiping Lu , Nanping Deng , Weimin Kang

{"title":"Research on the adsorption mechanism and the effect of sulfur-inhibiting shuttle of lithium polysulfides on Mn3O4 for lithium-sulfur batteries","authors":"Yaofang Zhang , Fengyi Shang , Cunlong Dong , Xiantao Hou , Huiping Lu , Nanping Deng , Weimin Kang","doi":"10.1016/j.commatsci.2024.113376","DOIUrl":"10.1016/j.commatsci.2024.113376","url":null,"abstract":"<div><div>The shuttle effect of lithium polysulfides poses a significant challenge to the practical application of lithium-sulfur batteries. When the adsorption energy of a material is greater than that in the solvent, the anchoring effect of the material inhibits the shuttle effect. In this study, first-principles calculations were employed to investigate the ion-relaxation and electronic structures of the adsorption material Mn<sub>3</sub>O<sub>4</sub>, Li<sub>2</sub>S<sub>x</sub> molecules, and the surface model of Li<sub>2</sub>S<sub>x</sub> adsorption on Mn<sub>3</sub>O<sub>4</sub>. The mechanism of Mn<sub>3</sub>O<sub>4</sub> adsorption to Li<sub>2</sub>S<sub>x</sub> molecules and its role in inhibiting the sulfur shuttle were elucidated through the analysis of adsorption energies, changes in Li-O and S-Mn bonds during the adsorption process, and the charge transfer between Li<sub>2</sub>S<sub>x</sub> molecules and surface atoms. The comprehensive analysis conducted at molecular, atomic, and electronic levels provides valuable insights into the adsorption process. It was observed that O and Mn sites co-adsorb at both long and short bridge sites, with the long bridge sites demonstrating higher effectiveness in adsorbing Li<sub>2</sub>S<sub>x</sub>. The study proposes that incorporating Mn<sub>3</sub>O<sub>4</sub> into the battery separator can effectively adsorb Li<sub>2</sub>S<sub>x</sub>, thereby suppressing the shuttle effect, owing to the robust Li-O and S-Mn interactions identified in the analysis. This approach holds promise for enhancing the performance of lithium-sulfur batteries by mitigating the detrimental impact of the shuttle effect.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113376"},"PeriodicalIF":3.1,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142424773","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}

引用次数: 0

Improved aggregation/agglomeration-dependent percolation theory to predict nanoparticle-aided electrical conductivity in polymer nanocomposites: A combination of analytical strategy and artificial neural network 预测聚合物纳米复合材料中纳米粒子辅助导电性的改进型聚集/聚结依赖性渗流理论：分析策略与人工神经网络的结合

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-30 DOI: 10.1016/j.commatsci.2024.113424

Neda Azimi , Esmail Sharifzadeh

{"title":"Improved aggregation/agglomeration-dependent percolation theory to predict nanoparticle-aided electrical conductivity in polymer nanocomposites: A combination of analytical strategy and artificial neural network","authors":"Neda Azimi , Esmail Sharifzadeh","doi":"10.1016/j.commatsci.2024.113424","DOIUrl":"10.1016/j.commatsci.2024.113424","url":null,"abstract":"<div><div>The formation of aggregates/agglomerates in polymer nanocomposites is known as an inevitable phenomenon that may affect many physical/mechanical properties. Accordingly, in this study, the impacts of the size and content of nanoparticle clusters on the electrical conductivity of polymer matrices containing spherical nanoparticles were analytically evaluated. To this end, the well-known percolation theory was improved by involving major system parameters, affected by aggregation/agglomeration, reported to be indicative of how electricity may conduct through (e. g. tunneling effect, percolation threshold, content and equivalent electrical conductivity of nanoparticle domains, etc.). The characteristics of the aggregates/agglomerates were estimated via the combination of a devised strategy, representing the structure of clusters, and the fundamentals of the percolation theory. The average electrical conductivity and density of polymer/particle interphase, formed around nanoparticle domains were calculated using a particularly developed scaling theory. Also, the hypothetical relative location of nanoparticle domains to each other was defined by calculating the average nearest distance between them, benchmarked against the tunneling distance. A two-stage validation procedure was conducted using the data elicited from the literature in order to first, evaluate the model efficiency and secondly, assess its predictive capabilities with the aid of an artificial neural network (error < 7 %).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113424"},"PeriodicalIF":3.1,"publicationDate":"2024-09-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358084","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}

引用次数: 0

A novel method for measuring the effective permeability of a μ-metal magnetic shield 测量微金属磁屏蔽有效磁导率的新方法

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-28 DOI: 10.1016/j.commatsci.2024.113416

Zhichao Ding , Jiajia Li

引用次数: 0

First-principles study of CoMn2O4-Cr2O3 coherent interface analysis CoMn2O4-Cr2O3 相干界面分析的第一原理研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-28 DOI: 10.1016/j.commatsci.2024.113413

Hao Zhang , Yu-Jing Liu , Kun Li , Kun Wang , Wen Yang

{"title":"First-principles study of CoMn2O4-Cr2O3 coherent interface analysis","authors":"Hao Zhang , Yu-Jing Liu , Kun Li , Kun Wang , Wen Yang","doi":"10.1016/j.commatsci.2024.113413","DOIUrl":"10.1016/j.commatsci.2024.113413","url":null,"abstract":"<div><div>The CoMn<sub>2</sub>O<sub>4</sub> coating can effectively protect the metallic interconnect of solid oxide fuel cells, which come into direct contact with the naturally occurring Cr<sub>2</sub>O<sub>3</sub> on the matrix surface. However, the properties of CoMn<sub>2</sub>O<sub>4</sub>-Cr<sub>2</sub>O<sub>3</sub> interface remain unclear. In this study, the first-principles calculations are utilized to investigate the atom staking, stability, and electronic properties of the CoMn<sub>2</sub>O<sub>4</sub>(101)-Cr<sub>2</sub>O<sub>3</sub>(001) interface, along with examining the diffusion behavior of Cr atom at the interface. By comparing the adhesion work, the most stable model is determined. Based on the most stable model, the results of electronic structure analysis show that Mn atoms providing vacant orbitals near the conduction band minimum, enhancing the overall conductivity of the interface. The projected density of states metal atoms validates the formation priority of Cr-O bonds. The climbing image nudged elastic band (CI-NEB) method is used to simulate the interstitial diffusion properties of Cr atom at the interface, revealing that the energy barrier is about 3.05 eV. The diffusion coefficients of Cr atom are calculated accordingly. The obtained results can provide theoretical support for relevant experiments and deepen the understanding of the protective effects of spinel coatings on metallic interconnects of solid oxide fuel cells.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113413"},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326918","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}

引用次数: 0

Influence of non-glide stresses on {101¯2} twin boundary migration in magnesium 非滑动应力对镁中{101¯2}孪晶边界迁移的影响

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-28 DOI: 10.1016/j.commatsci.2024.113414

Kehang Yu , Xin Wang , Subhash Mahajan , Timothy J. Rupert , Irene J. Beyerlein , Penghui Cao , Julie M. Schoenung , Enrique J. Lavernia

{"title":"Influence of non-glide stresses on {101¯2} twin boundary migration in magnesium","authors":"Kehang Yu , Xin Wang , Subhash Mahajan , Timothy J. Rupert , Irene J. Beyerlein , Penghui Cao , Julie M. Schoenung , Enrique J. Lavernia","doi":"10.1016/j.commatsci.2024.113414","DOIUrl":"10.1016/j.commatsci.2024.113414","url":null,"abstract":"<div><div>Twin thickening occurs via the migration of a twin boundary during deformation and serves as an important mechanism for accommodating plastic strain. While the local stress state significantly influences twin boundary migration, the precise relationship remains unclear and difficult to determine experimentally. Here, we investigate <span><math><mrow><mo>{</mo><mn>10</mn><mover><mrow><mn>1</mn></mrow><mrow><mo>¯</mo></mrow></mover><mn>2</mn><mo>}</mo></mrow></math></span> coherent twin boundary migration in Mg under various stress fields by using the nudged elastic band method to calculate its minimum energy path and hence migration barrier. The results reveal an appreciable influence of non-glide stresses on coherent twin boundary migration. Specifically, the presence of a compressive normal stress reduces the energy barrier. We formulate a phenomenological model to describe the energy barrier as a function of the ratio between the shear stress and the critical resolved shear stress for coherent twin boundary migration. Our results reveal that non-glide stresses can change the critical resolved shear stress and, consequently, the probability of coherent twin boundary migration. In addition, by examining the atomic mechanisms underlying coherent twin boundary migration, we find that the relative atomic displacement at the twinning disconnection observed during coherent twin boundary migration is smaller than the one widely reported in the literature. The energetically favorable configuration of this twinning disconnection varies for different non-glide stresses, causing a non-glide stress-dependent energy barrier. This study advances the understanding of fundamental deformation mechanisms and can contribute to improving models of twinning-induced plasticity.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113414"},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142358083","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}

引用次数: 0

Dislocation mobility function as a key to understanding plasticity of refractory metals and alloys 了解难熔金属和合金塑性的关键--位错移动功能

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-28 DOI: 10.1016/j.commatsci.2024.113411

S. Starikov

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The suitability of two-dimensional Dirac materials ZrSiSe and ZrSiS as potential anode materials for lithium-ion batteries: First-principles study 二维狄拉克材料 ZrSiSe 和 ZrSiS 作为锂离子电池潜在负极材料的适用性：第一原理研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-28 DOI: 10.1016/j.commatsci.2024.113397

Tinghai Yang , Rengui Xiao , Xiang Ke , Fenglian Lu , Hongmei Sun , Keliang Wang

{"title":"The suitability of two-dimensional Dirac materials ZrSiSe and ZrSiS as potential anode materials for lithium-ion batteries: First-principles study","authors":"Tinghai Yang , Rengui Xiao , Xiang Ke , Fenglian Lu , Hongmei Sun , Keliang Wang","doi":"10.1016/j.commatsci.2024.113397","DOIUrl":"10.1016/j.commatsci.2024.113397","url":null,"abstract":"<div><div>The development of high-performance, high-capacity, and excellent conductivity anode materials is crucial for the advancement of lithium-ion batteries. In this study, we systematically assessed the potential of two-dimensional ZrSiSe and ZrSiS monolayers as anode materials for lithium-ion batteries using first-principles calculations. The results show that ZrSiSe and ZrSiS not only exhibit excellent conductivity and dynamic, thermodynamic stability but also possess a strong lithium adsorption energy on their monolayer surfaces (−0.517 eV and −0.545 eV), low open-circuit voltages (0.3–0.0115 V and 0.289–0.0181 V), low diffusion barriers (0.11 eV and 0.27 eV), and minimal lattice deformation during lithiation and delithiation processes (1.7 % and 1.4 %). Furthermore, even during the lithiation and delithiation processes, ZrSiSe and ZrSiS monolayers maintain good electron conductivity. Based on these results, we believe that ZrSiSe and ZrSiS monolayers are promising candidates for lithium-ion battery anode materials.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113397"},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326917","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}

引用次数: 0

Breakdown mechanism of MoO3 passive film: Electrochemical measurements and first-principles calculations MoO3 无源薄膜的击穿机制：电化学测量和第一原理计算

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-28 DOI: 10.1016/j.commatsci.2024.113377

Liangbo Sun , Songsong Guo , Chunfeng Liu , Zhen Zheng , Daqing Wei , Jie Zhang

{"title":"Breakdown mechanism of MoO3 passive film: Electrochemical measurements and first-principles calculations","authors":"Liangbo Sun , Songsong Guo , Chunfeng Liu , Zhen Zheng , Daqing Wei , Jie Zhang","doi":"10.1016/j.commatsci.2024.113377","DOIUrl":"10.1016/j.commatsci.2024.113377","url":null,"abstract":"<div><div>The mechanism of passivity breakdown on MoO<sub>3</sub> films is studied. It confirms that the molybdate is generated easily on the surface of Mo immersed into the 3.5 wt% NaCl solution. The diffusion coefficient of oxygen vacancy in the MoO<sub>3</sub> (as the precursor of molybdate) is approximately 10<sup>−18</sup>–10<sup>−19</sup> cm<sup>2</sup>/s by analyzing the Mott-Schottky curves and electrochemical impedance spectroscopy (EIS). It proves that this value obtained by experiment is corresponding to the calculated result based on the density functional theory (DFT). The diffusion barrier value of oxygen vacancy is 0.27 eV (26.05 kJ/mol) according to the diffusion coefficient at different temperatures. Both the experimental and calculated results demonstrate that the breakdown of MoO<sub>3</sub> film is due to the adsorption of Cl<sup>−</sup> on the surface, and Cl<sup>−</sup> could increase the diffusion coefficient of oxygen vacancy, in turn, promoting the transport rate of point defects. A theoretical model was proposed for the breakdown of MoO<sub>3</sub> passive film.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113377"},"PeriodicalIF":3.1,"publicationDate":"2024-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326922","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}

引用次数: 0

First-principles study of efficient integral water-splitting and oxygen reduction reactions in transition metal single atom anchored NbTe2 过渡金属单原子锚定 NbTe2 中高效整体分水和氧还原反应的第一性原理研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-27 DOI: 10.1016/j.commatsci.2024.113406

Shuai Ma , Le Chang , Weikai Fan , Weijie Fang , Le Chen , Ping He , Miao Li , Rui Zhu , Xinxia Ma , Jiang Wu , Yilin Guo , Haoyun Ni

{"title":"First-principles study of efficient integral water-splitting and oxygen reduction reactions in transition metal single atom anchored NbTe2","authors":"Shuai Ma , Le Chang , Weikai Fan , Weijie Fang , Le Chen , Ping He , Miao Li , Rui Zhu , Xinxia Ma , Jiang Wu , Yilin Guo , Haoyun Ni","doi":"10.1016/j.commatsci.2024.113406","DOIUrl":"10.1016/j.commatsci.2024.113406","url":null,"abstract":"<div><div>Despite the tendency of single-atom catalysts (SACs) to form nanoclusters due to high surface free energy, which reduces their catalytic activity, the high atomic utilization rate and low cost of SACs continue to make them a current research focus. Herein, the first-principles calculations are employed to design transition metal-doped NbTe<sub>2</sub> single-atom catalysts (TM@NbTe<sub>2</sub>) for water-splitting reactions. The strong chemical bonds formed between the transition metal (TM) atoms and the NbTe<sub>2</sub> enhance catalytic activity and stability. By calculating the free energies of intermediates, Sc@NbTe<sub>2</sub> and V@NbTe<sub>2</sub> exhibited HER overpotentials of 0.086 V and 0.238 V, respectively, representing reductions of about 93 % and 80 % compared to the original NbTe<sub>2</sub>. When studying OER performance, the optimized model TM@NbTe<sub>2</sub> was used to analyze and calculate the electron transfer and redistribution in the four-electron OER process, Ni@NbTe<sub>2</sub> and Fe@NbTe<sub>2</sub> had overpotentials of 0.36 V and 0.49 V, respectively, which are reductions of about 86 % and 81 % compared to the original NbTe<sub>2</sub>. Simultaneously, both exhibited significant ORR activity. Surprisingly, Fe@NbTe<sub>2</sub> is considered to have the potential to become a trifunctional catalyst for HER, OER, and ORR. This study establishes a theoretical bridge towards the practical application of highly efficient NbTe<sub>2</sub>-based water electrolysis catalysts.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113406"},"PeriodicalIF":3.1,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142323748","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}

引用次数: 0

Emergent superconductivity in clathrate Sr(B,C)9 at low pressures 在低压条件下，Sr(B,C)9 冰块的新兴超导性

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-27 DOI: 10.1016/j.commatsci.2024.113419

Dandan Zhang , Mangladeep Bhullar , Xiangyue Cui , Miao Zhang , Hui Wang , Yansun Yao

{"title":"Emergent superconductivity in clathrate Sr(B,C)9 at low pressures","authors":"Dandan Zhang , Mangladeep Bhullar , Xiangyue Cui , Miao Zhang , Hui Wang , Yansun Yao","doi":"10.1016/j.commatsci.2024.113419","DOIUrl":"10.1016/j.commatsci.2024.113419","url":null,"abstract":"<div><div>The experimental synthesis of superconducting clathrate SrB<sub>3</sub>C<sub>3</sub> has attracted considerable attention to strontium B-C compounds. We conducted a systematic prediction of the crystal structures for the SrB<em><sub>x</sub></em>C<sub>9-</sub><em><sub>x</sub></em> system under low-pressure conditions, using an effective unbiased structure search method. By evaluating the formation enthalpies and phonon dispersions, we established the thermodynamic and dynamic stability of two new compounds, SrB<sub>6</sub>C<sub>3</sub> and SrB<sub>7</sub>C<sub>2</sub>. These compounds exhibit remarkable mechanical properties, characterized by the calculated Vickers hardness values ranging from 21.4 to 34.0 GPa. Both SrB<sub>6</sub>C<sub>3</sub> and SrB<sub>7</sub>C<sub>2</sub> are metallic, as shown by the crossing of the bonding and antibonding states of the B-<em>p</em> orbitals at the Fermi level. Using the Migdal-Eliashberg theory to evaluate the electron–phonon coupling, we found that SrB<sub>6</sub>C<sub>3</sub> lacks superconductivity, whereas clathrate SrB<sub>7</sub>C<sub>2</sub> is calculated to exhibit superconductivity of 5.7 K under ambient pressure conditions. This discovery provides valuable insights into the exploration of boron–carbon clathrate superconducting materials with exceptional mechanical properties.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":"246 ","pages":"Article 113419"},"PeriodicalIF":3.1,"publicationDate":"2024-09-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142326916","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}

引用次数: 0