STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS

doi:10.17222/mit.2022.377

CORC > 金属研究所 > 中国科学院金属研究所

	STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS
	Liu, Jide 2; Wang, Xue 3; Du, Xaoming 3; Xie, Ming 1; Li, Jinguo 2; Zhao, Shangqiang 1; Zhou, Yizhou 2; Zhang, Qiao 1; Fang, Jiheng 1
刊名	MATERIALI IN TEHNOLOGIJE
	2022
卷号	56 期号:2 页码:149-157
关键词	AgNi10 alloy ab initio calculations elastic anisotropy thermodynamic properties
ISSN号	1580-2949
DOI	10.17222/mit.2022.377
通讯作者	Du, Xaoming(du511@163.com)
英文摘要	First-principles calculations based on density functional theory (DFT) are used to calculate the structural, elastic and thermody-namic properties of the supersaturated solid-solution AgNi10 alloy, applied mainly to electrical contact materials. In this work, for the exchange-correlation energy, the generalized gradient approximation (GGA) functional is used. The calculated structural and electronic properties of supersaturated solid-solution AgNi10 alloys show that the occupation of Ni in the Ag lattice is or-dered. All single-crystal elastic stiffness constants of the energetically and mechanically optimized stable AgNi10 model are cal-culated using the finite strain method and using the Voigt-Reuss-Hill approximation. Various anisotropic indices like the univer-sal anisotropic index, shear anisotropic index, directional dependence of Young's modulus, bulk modulus and others are calculated to study the elastic anisotropy. The strong anisotropy in the elastic properties of AgNi10 was confirmed. Phonon dis-persions were carried out, showing that the AgNi10 crystal has dynamic stability. The Debye temperature is calculated from the elastic data by estimating the average sound velocity in the AgNi10. Furthermore, the vibrational thermodynamic properties (free energy, enthalpy, entropy and heat capacity) of AgNi10 are obtained successfully.
资助项目	genetic engineering of rare and precious metal materials in Yunnan Province[202002AB080001-1] ; Shenyang Young and Middle-aged Science and Technology Innovation Talents Project in Liaoning Province, China[RC200355] ; Innovation talent Project of colleges and universities in Liaoning Province in 2020
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	INST ZA KOVINSKE MATERIALE I IN TEHNOLOGIE
WOS记录号	WOS:000784002600008
资助机构	genetic engineering of rare and precious metal materials in Yunnan Province ; Shenyang Young and Middle-aged Science and Technology Innovation Talents Project in Liaoning Province, China ; Innovation talent Project of colleges and universities in Liaoning Province in 2020
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/172818]
专题	金属研究所_中国科学院金属研究所
通讯作者	Du, Xaoming
作者单位	1.Kunming Guiyan New Mat Technol Co Ltd, Kunming 650106, Yunnan, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 3.Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China
推荐引用方式 GB/T 7714	Liu, Jide,Wang, Xue,Du, Xaoming,et al. STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS[J]. MATERIALI IN TEHNOLOGIJE,2022,56(2):149-157.
APA	Liu, Jide.,Wang, Xue.,Du, Xaoming.,Xie, Ming.,Li, Jinguo.,...&Fang, Jiheng.(2022).STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS.MATERIALI IN TEHNOLOGIJE,56(2),149-157.
MLA	Liu, Jide,et al."STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS".MATERIALI IN TEHNOLOGIJE 56.2(2022):149-157.