Insight on the Electronic, Elastic and Thermal Properties of Au-Al Intermetallic Compounds Based on First-Principles Calculations

被引：0

作者：

Lu, Jinkang ^{[1
]}

Zhan, Mingyi ^{[1
]}

Yu, Jie ^{[1
]}

Yu, Xue ^{[2
]}

Duan, Yonghua ^{[1
]}

Chen, Song ^{[3
]}

Xu, Mingli ^{[4
]}

Lu, Wenting ^{[5
]}

机构：

[1] Kunming Univ Sci & Technol, Sch Mat Sci & Engn, Kunming 650031, Peoples R China

[2] Chengdu Univ, Inst Adv Mat, Sch Mech Engn, Chengdu 610106, Peoples R China

[3] Yunnan Precious Met Lab, Kunming 650106, Peoples R China

[4] Kunming Univ Sci & Technol, Sch Met & Energy Engn, Kunming 650093, Peoples R China

[5] Kunming Yunnan Lab, Natl Gemstone Testing Ctr, Kunming 650224, Peoples R China

来源：

JOURNAL OF ELECTRONIC MATERIALS | 2024年

关键词：

First-principles; Au-Al intermetallic compounds; phase stability; electronic structure; elastic properties; COLORED GOLD INTERMETALLICS; OPTICAL-PROPERTIES; AUAL2; STABILITY; METALLURGY; TRANSITION;

D O I：

暂无

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

This study investigates the structural stability, electronic structure, and elastic and thermodynamic properties of Au-Al intermetallic compounds (IMCs) using first-principles calculations based on density functional theory, and further discusses their hardness and toughness values. AuAl2, AuAl, Au2Al, Au8Al3 and Au4Al are all phases of the Au-Al alloy. The calculated cohesive energy and enthalpy of formation show that AuAl2 has the best phase stability. Analysis of the electronic structure of each phase shows that the covalent bond characteristics weaken with the increase in Au content, among which Au4Al has the weakest covalent bond characteristics and the lowest hardness value. In addition, the Debye temperature and thermal conductivity of each phase are analyzed.

引用

页数：13

共 38 条

[1] Insight of structural stability, elastic anisotropies and thermal conductivities of Y, Sc doped Mg2Pb from first-principles calculations
Bao, Longke
Kong, Zhuangzhuang
Qu, Deyi
Duan, Yonghua
[J]. CHEMICAL PHYSICS LETTERS, 2020, 756
[2] The aluminium-copper-gold ternary system
Bhatia, V. K.
Levey, F. C.
Kealley, C. S.
Dowd, A.
Cortie, M. B.
[J]. GOLD BULLETIN, 2009, 42 (03): : 201 - 208
[3] LOWER LIMIT TO THE THERMAL-CONDUCTIVITY OF DISORDERED CRYSTALS
CAHILL, DG
WATSON, SK
POHL, RO
[J]. PHYSICAL REVIEW B, 1992, 46 (10): : 6131 - 6140
[4] Modeling hardness of polycrystalline materials and bulk metallic glasses
Chen, Xing-Qiu
Niu, Haiyang
Li, Dianzhong
Li, Yiyi
[J]. INTERMETALLICS, 2011, 19 (09) : 1275 - 1281
[5] Materials selection guidelines for low thermal conductivity thermal barrier coatings
Clarke, DR
[J]. SURFACE & COATINGS TECHNOLOGY, 2003, 163 : 67 - 74
[6] Newly found phase transition and mechanical stability of AuAl2: A first-principles study
Cui, Shouxin
Wei, Dong-Qing
Zhang, Qingming
Gong, Zizheng
Hu, Haiquan
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2013, 574 : 486 - 489
[7] Dobson P., 1985, Phys. Bull., V36, P506, DOI [10.1088/0031-9112/36/12/027, DOI 10.1088/0031-9112/36/12/027]
[8] Stability, elastic properties and electronic structures of the stable Zr-Al intermetallic compounds: A first-principles investigation
Duan, Y. H.
Huang, B.
Sun, Y.
Peng, M. J.
Zhou, S. G.
[J]. JOURNAL OF ALLOYS AND COMPOUNDS, 2014, 590 : 50 - 60
[9] Metallurgy and processing of coloured gold intermetallics - Part II: Investment casting and related alloy design
Fischer-Buehner, Joerg
Basso, Andrea
Poliero, Massimo
[J]. GOLD BULLETIN, 2010, 43 (01): : 11 - 20
[10] Ab initio calculations of elastic constants and thermodynamic properties of NiAl under high pressures
Fu, Hongzhi
Li, Dehua
Peng, Feng
Gao, Tao
Cheng, Xinlu
[J]. COMPUTATIONAL MATERIALS SCIENCE, 2008, 44 (02) : 774 - 778

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