Computational Materials Science最新文献_第8页

Atomic insights into the oxidation behavior of NiAl alloys in oxygen environments: A ReaxFF molecular dynamics study 从原子角度洞察镍铝合金在氧气环境中的氧化行为：ReaxFF 分子动力学研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-19 DOI: 10.1016/j.commatsci.2024.113382

Dingfeng Qu , Zongxiao Zhu , Min Zheng , Bingqi Yi , Weihua Chen , Jiao Chen , Chunli Lei

{"title":"Atomic insights into the oxidation behavior of NiAl alloys in oxygen environments: A ReaxFF molecular dynamics study","authors":"Dingfeng Qu , Zongxiao Zhu , Min Zheng , Bingqi Yi , Weihua Chen , Jiao Chen , Chunli Lei","doi":"10.1016/j.commatsci.2024.113382","DOIUrl":"10.1016/j.commatsci.2024.113382","url":null,"abstract":"<div><div>The oxidation behavior of alloys exhibits different oxidation kinetic mechanisms in different environments, but the atomic mechanisms behind the oxidation process are still vacant. In this work, the early oxidation behavior of the NiAl alloys under the synergistic effect of temperature and oxygen content was systematically investigated using the simulation method of Reactive Force Field Molecular Dynamics (ReaxFF-MD, RMD). The oxidation process of the alloys has been found to be seriously affected by the number of oxygen molecules, and the rise in both temperature and oxygen content increases the oxidized volume expansion rate and the oxygen consumption rate. The amount of oxygen content at low temperatures does not have much effect on the oxidative behavior, whereas the increase in the oxygen content at high temperatures promotes the charge transfer and the formation of vacancies, which results in the enhancement of the oxidation in the high temperature aerobic environment. The increase in temperature has also been found to lead to the increase in the surface roughness of the alloy, which reduces the adsorption capacity of oxygen on the alloy surface, thereby accelerating the rate of elemental diffusion.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312637","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

Effect of lithium and transition metals embedding on electronic and thermal transport properties of twin graphene 锂和过渡金属嵌入对孪生石墨烯电子和热传输特性的影响

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-19 DOI: 10.1016/j.commatsci.2024.113379

Wentao Li

{"title":"Effect of lithium and transition metals embedding on electronic and thermal transport properties of twin graphene","authors":"Wentao Li","doi":"10.1016/j.commatsci.2024.113379","DOIUrl":"10.1016/j.commatsci.2024.113379","url":null,"abstract":"<div><div>The effective and robust modulation of various properties is crucial for device applications of carbon-based low-dimensional materials. In this work, the embedding of lithium and <em>3d</em> transition metal (TM) atoms into carbon nanocages of twin graphene, as well as effects on structural, electronic, and lattice thermal transport properties, have been systematically clarified through first-principles calculations and molecular dynamics simulations. The results indicate that the Li, Ti, V, Mn, and Fe-embedded carbon nanocages exhibit energetic stable configurations for the twin graphene, and the evaluated energy barrier for the embedding also implies more dynamic stability compared to surface adsorption. Spin-polarized calculations demonstrate a half-metallic feature in the V-decorated system, while the electronic structure can be further tuned from metallic behavior to semiconductor. Moreover, the lattice thermal conductivity can also be effectively altered by the embedding, and an enhancement/suppression of 38 %/47 % can be achieved at room temperature. Thus, our results indicate great potential for twin graphene-based applications via the utilization of carbon nanocages, and pave new ways to tune various physical properties of low-dimensional carbon networks beyond surface adsorption.</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142312692","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

Computational insights into the tailoring of photoelectric properties in graphene quantum dot-Ru(II) polypyridyl nanocomposites 石墨烯量子点-Ru(II) 聚吡啶基纳米复合材料光电特性定制的计算见解

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-18 DOI: 10.1016/j.commatsci.2024.113387

Peng Cui, Qiulan Wu, Xia Hou, Zhiwei Li

{"title":"Computational insights into the tailoring of photoelectric properties in graphene quantum dot-Ru(II) polypyridyl nanocomposites","authors":"Peng Cui, Qiulan Wu, Xia Hou, Zhiwei Li","doi":"10.1016/j.commatsci.2024.113387","DOIUrl":"10.1016/j.commatsci.2024.113387","url":null,"abstract":"<div><p>Graphene quantum dot-Ru(II) polypyridyl nanocomposites have emerged as promising materials for photoelectric applications due to their unique optoelectronic properties. This study investigates the impact of pyrenyl, 2,8-di-<em>tert</em>-butylpyreno[4,5-b:9,10-b’]dithiophene, and 2,8-di-<em>tert</em>-butyl-4,10-dihydropyrrolo[3′,2′:9,10]phenanthro[4,5-efg]indole substituents and N^N or C^N analogues of dipyrido[3,2-α:2′,3′-c]phenazine (dppz) on the photophysical characteristics and photoelectric behavior of Ru(II) complexes and their nanocomposites using density functional theory (DFT) calculations. The findings reveal that the incorporation of these substituents and the choice of ligand system significantly influence the chemical reactivity, electron injection, and ground state regeneration processes of the nanocomposites. The C^N nanocomposites demonstrate superior energy conversion efficiencies (14.9–15.6%) compared to the N^N counterparts (1.49–13.4%) due to their higher open-circuit voltages and fill factors. The pyrenyl substituent enhances light absorption and photocurrent generation in the N^N-based nanocomposite but slightly reduces efficiency in the C^N-based nanocomposite. The nanocomposites exhibit improved nonlinear optical characteristics compared to the individual Ru(II) complexes, with the N^N-based nanocomposites showing remarkably higher total hyperpolarizability values. These findings provide valuable insights for designing advanced materials tailored for photoelectric applications by strategically modifying the structural components of GQD-Ru(II) polypyridyl nanocomposites.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142242940","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

QuantumShellNet: Ground-state eigenvalue prediction of materials using electronic shell structures and fermionic properties via convolutions QuantumShellNet：通过卷积使用电子壳结构和费米子特性预测材料的基态特征值

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-18 DOI: 10.1016/j.commatsci.2024.113366

Can Polat , Hasan Kurban , Mustafa Kurban

引用次数: 0

Coexisting Type-I nodal Loop, Hybrid nodal loop and nodal surface in electride Li5Sn 电化镍钴锰中共存的 I 型结环、混合结环和结面

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-18 DOI: 10.1016/j.commatsci.2024.113390

Xunan Shen , Xiaoqiang Guo , Hongchang Huang

{"title":"Coexisting Type-I nodal Loop, Hybrid nodal loop and nodal surface in electride Li5Sn","authors":"Xunan Shen , Xiaoqiang Guo , Hongchang Huang","doi":"10.1016/j.commatsci.2024.113390","DOIUrl":"10.1016/j.commatsci.2024.113390","url":null,"abstract":"<div><p>Topological electride as a quantum material, which possess unique electronic properties of both electrides and topological materials, have garnered widespread attention, showcasing vast potential application in electronic device and beyond. However, the number of electride materials exhibiting multiple topological phases remains limited. In this work, based on first-principles calculations and symmetry analysis, we present Li<sub>5</sub>Sn as a electride, characterized by various topological nodal loops and nodal surfaces. The Li<sub>5</sub>Sn contains interstitial electrons confined in zero-dimensional lattice cavities. The bands predominantly contributed by these interstitial electrons give rise to multiple topological phases, including Type-I and Hybrid nodal loops in the <em>k</em><sub>z</sub> = 0 plane, and nodal surfaces in the <em>k</em><sub>z</sub> = π/c plane. Symmetry analysis reveals that these nodal loops are protected by two independent mechanisms: the coexistence of spatial inversion (<em>P</em>) and time-reversal (<em>T</em>) symmetries, and mirror (<em>M</em><sub>z</sub>) symmetry. The resulting drumhead surface states are clearly observable. In summary, our research offers a platform for exploring the novel properties of topological electrides.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142242941","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

Equivariance is essential, local representation is a need: A comprehensive and critical study of machine learning potentials for tobermorite phases 等方差是必要的，局部表示是需要的：针对托勃莫来石相的机器学习潜力的全面和批判性研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-17 DOI: 10.1016/j.commatsci.2024.113363

Keming Zhu , Zhibin Zhang

引用次数: 0

Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH2.75O0.125 高温下极慢的 O 扩散对氢化物离子导体 LaH2.75O0.125 中极快的 H 扩散的影响

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-17 DOI: 10.1016/j.commatsci.2024.113368

Yoyo Hinuma

引用次数: 0

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity 用于模拟具有强不均匀扩散性的多晶结构中辐射缺陷演变的有限差分信息随机漫步求解器

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-15 DOI: 10.1016/j.commatsci.2024.113371

Zirui Mao , Yulan Li , Gyuchul Park , Benjamin Beeler , Shenyang Hu

{"title":"A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity","authors":"Zirui Mao , Yulan Li , Gyuchul Park , Benjamin Beeler , Shenyang Hu","doi":"10.1016/j.commatsci.2024.113371","DOIUrl":"10.1016/j.commatsci.2024.113371","url":null,"abstract":"<div><p>Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. This paper presents a highly efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233898","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

Effects of radiation and temperature on displacement cascades in 4H-SiC: A molecular dynamic study 辐射和温度对 4H-SiC 中位移级联的影响：分子动力学研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-15 DOI: 10.1016/j.commatsci.2024.113354

Shangting Jiang , Ye Li , Ye Zhang , Changchang Chen , Zhiyong Chen , Weihua Zhu , Hongyu He , Xinlin Wang

{"title":"Effects of radiation and temperature on displacement cascades in 4H-SiC: A molecular dynamic study","authors":"Shangting Jiang , Ye Li , Ye Zhang , Changchang Chen , Zhiyong Chen , Weihua Zhu , Hongyu He , Xinlin Wang","doi":"10.1016/j.commatsci.2024.113354","DOIUrl":"10.1016/j.commatsci.2024.113354","url":null,"abstract":"<div><p>Four layer hexagonal SiC (4H-SiC) is a promising material for high temperature and high radiation environments, attributed to its excellent thermal conductivity and radiation resistance. However, the mechanism of radiation displacement cascades in 4H-SiC remains incomplete. This study employs molecular dynamics (MD) to explore the effects of radiation energy, direction and environmental temperature on displacement cascades in 4H-SiC. We simulated radiation displacement cascades in 4H-SiC under radiation energy ranging from 2 KeV to 10 KeV and temperature ranging from 0 K to 2100 K. We analyzed the variation pattern of radiation defects and clusters. We derived the empirical formulas describing the variation of defects and clusters with radiation energy and radiation direction. We revealed patterns in the number of radiation defects and clusters under different temperature. The findings enhance our understanding of radiation displacement cascades in 4H-SiC, providing valuable empirical formulas for predicting the behaviors of defects and clusters under varying radiation energy and temperature conditions, and have practical implications for designing materials resilient to radiation in semiconductor devices.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142233842","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

Revealing the adhesion strength, fracture mechanism and stability of semi-coherent Al(111)/MgAlB4(0002) interfaces: A first-principles investigation 揭示半相干 Al(111)/MgAlB4(0002)界面的粘附强度、断裂机制和稳定性：第一原理研究

IF 3.1 3区材料科学

Computational Materials Science Pub Date : 2024-09-14 DOI: 10.1016/j.commatsci.2024.113370

Jiawen He, Yonghua Duan, Ancang Yang, Mengnie Li, Lishi Ma, Mingjun Peng, Shanju Zheng, Yuanhuai He, Zikun Tang

{"title":"Revealing the adhesion strength, fracture mechanism and stability of semi-coherent Al(111)/MgAlB4(0002) interfaces: A first-principles investigation","authors":"Jiawen He, Yonghua Duan, Ancang Yang, Mengnie Li, Lishi Ma, Mingjun Peng, Shanju Zheng, Yuanhuai He, Zikun Tang","doi":"10.1016/j.commatsci.2024.113370","DOIUrl":"10.1016/j.commatsci.2024.113370","url":null,"abstract":"<div><p>In the present study, we systematically explored the kinetic and thermodynamic properties of the ceramic phase MgAlB<sub>4</sub> based on the first-principles calculations, and the adhesion work (<em>W</em><sub>ad</sub>), interfacial energy (<em>γ</em>), atomic structure, and interfacial fracture mechanism of semi-coherent Al(111)/MgAlB<sub>4</sub>(0002) interfaces were also explored. The results show that the interfacial constructions of the MT (bridge) sites are unstable and the atoms at the interface move to the interior after relaxation. In addition, the obtained adhesion work and interfacial energy indicate that the stability of the HCP (hollow) sites interfacial configurations are higher than the MT and OT (on-top) sites. The interfacial structure of B-terminated Al(111)/MgAlB<sub>4</sub>(0002) HCP site is the most stable because it has the largest adhesion work and the smallest interfacial energy. The interfacial electronic structures indicate the B-Al covalent bonds are formed at the Al(111)/ MgAlB<sub>4</sub>(0002) interface, while mechanical failure in the B-terminated HCP site interfacial configuration occurs in the Al phase. Ultimately, the results show that the ceramic phase MgAlB<sub>4</sub> particle reinforcement can effectively enhance the strength and plasticity of the Al-based composites.</p></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142232321","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