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

doi:10.17222/mit.2022.377

IMR OpenIR

	STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS
	Liu, Jide 1; Wang, Xue 2; Du, Xaoming 2; Xie, Ming 3; Li, Jinguo 1; Zhao, Shangqiang 3; Zhou, Yizhou 1; Zhang, Qiao 3; Fang, Jiheng 3
通讯作者	Du, Xaoming(du511@163.com)
	2022
发表期刊	MATERIALI IN TEHNOLOGIJE
ISSN	1580-2949
卷号	56 期号:2 页码:149-157
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.
关键词	AgNi10 alloy ab initio calculations elastic anisotropy thermodynamic properties
资助者	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
DOI	10.17222/mit.2022.377
收录类别	SCI
语种	英语
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
WOS类目	Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering
WOS记录号	WOS:000784002600008
出版者	INST ZA KOVINSKE MATERIALE I IN TEHNOLOGIE
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/172819
专题	中国科学院金属研究所
通讯作者	Du, Xaoming
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China 2.Shenyang Ligong Univ, Sch Mat Sci & Engn, Shenyang 110159, Peoples R China 3.Kunming Guiyan New Mat Technol Co Ltd, Kunming 650106, Yunnan, 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.