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Analytical Bond-order Potential for hcp-Y
Kai-min Fan,Li Yang*,Jing Tang,Qing-qiang Sun,Yun-ya Dai,Shu-ming Peng,Xiao-song Zhou,Xiao-tao Zu
Author NameAffiliationE-mail
Kai-min Fan School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaDepartment of Physics and Engineering Technology, Sichuan University of Arts and Science, Dazhou 635000, China  
Li Yang* School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China yanglildk@uestc.edu.cn 
Jing Tang Department of Chemistry and Chemical Engineering, Sichuan University of Arts and Science, Dazhou 635000, China  
Qing-qiang Sun School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, ChinaSchool of Science, Huaihai Institute of Technology, Lianyungang 222005, China  
Yun-ya Dai School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China  
Shu-ming Peng Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China  
Xiao-song Zhou Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 621900, China  
Xiao-tao Zu School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, 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,杨莉*,唐婧,孙庆强,代云雅,彭述明,周晓松,祖小涛
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
分类号: