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Analytical Bond-order Potential for hcp-Y
Kai-min Fan1,2, Li Yang*1, Jing Tang3, Qing-qiang Sun1,4, Yun-ya Dai1, Shu-ming Peng5, Xiao-song Zhou5, Xiao-tao Zu1
1.School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China;2.Department of Physics and Engineering Technology, Sichuan University of Arts and Science, Dazhou 635000, China;3.Department of Chemistry and Chemical Engineering, Sichuan University of Arts and Science, Dazhou 635000, China;4.School of Science, Huaihai Institute of Technology, Lianyungang 222005, China;5.Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China
Abstract:
The lattice parameters, elastic constants, cohesive energy, structural energy differences, as well as the properties of point defects and planar defects of hexagonal close-packed yttrium (hcp-Y) have been studied with ab initio density functional theory for constructing an ex-tensive database. Based on an analytical bond-order potential scheme, empirical many-body interatomic potential for hcp-Y has been developed. The model is fitted to some properties of Y, e.g., the lattice parameters, elastic constants, bulk modulus, cohesive energy, vacancy formation energy, and the structural energy differences. The present potential has ability to reproduce defect properties including the self-interstitial atoms formation energies, vacancy formation energy, divacancy binding energy, as well as the bulk properties and the thermal dynamic properties.
Key words:  Hexagonal close-packed yttrium, Bond-order potential, Density functional theory, Molecular dynamics
FundProject:
六角密堆结构钇的解析型键序作用势
范开敏1,2, 杨莉*1, 唐婧3, 孙庆强1,4, 代云雅1, 彭述明5, 周晓松5, 祖小涛1
1.电子科技大学物理电子学院,成都610054;2.四川文理学院物理与工程技术系,达州635000;3.四川文理学院化学与工程技术系,达州635000;4.淮海工学院理学院,连云港222005;5.中国工程物理研究院,核物理与化学研究所,绵阳621900
摘要:
为了构建拟合势需要的数据库,采用密度泛函理论方法计算了六角密堆结构钇(hcp-Y)的晶格参数、弹性常数、内聚能、结构能差以及相关的点、面缺陷性质. 基于解析型键序作用势,构建了hcp-Y的多体作用势模型. hcp-Y势模型是通过拟合Y的晶格参数、弹性常数、体弹模量、内聚能、空位形成能和不同相之间的结构能差而构建.分析发现,所得到的势模型能够很好地描述hcp-Y的自填隙原子形成能、空位形成能、双空位键能以及其它体性质,同时,构建的势模型用来研究Y的热动力学性质的相关结果也比较理想.
关键词:  hcp-Y,键序作用势,密度泛函理论,分子动力学
DOI:10.1063/1674-0068/26/05/526-532
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