| STRUCTURAL AND ELASTIC PROPERTIES OF AgNi10 ALLOY STUDIED WITH AB-INITIO CALCULATIONS | |
| Liu, Jide1; Wang, Xue2; Du, Xaoming2; Xie, Ming3; Li, Jinguo1; Zhao, Shangqiang3; Zhou, Yizhou1; Zhang, Qiao3; Fang, Jiheng3 | |
| Corresponding Author | Du, Xaoming(du511@163.com) |
| 2022 | |
| Source Publication | MATERIALI IN TEHNOLOGIJE
 |
| ISSN | 1580-2949 |
| Volume | 56Issue:2Pages:149-157 |
| Abstract | 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. |
| Keyword | AgNi10 alloy ab initio calculations elastic anisotropy thermodynamic properties |
| Funding Organization | 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 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | 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 Research Area | Materials Science ; Metallurgy & Metallurgical Engineering |
| WOS Subject | Materials Science, Multidisciplinary ; Metallurgy & Metallurgical Engineering |
| WOS ID | WOS:000784002600008 |
| Publisher | INST ZA KOVINSKE MATERIALE I IN TEHNOLOGIE |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/172819 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Du, Xaoming |
| Affiliation | 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 |
| Recommended Citation 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. |
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