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

[11] THE ELASTIC BEHAVIOUR OF A CRYSTALLINE AGGREGATE
HILL, R
[J]. PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON SECTION A, 1952, 65 (389): : 349 - 355
[12] Experimental and theoretical study of the electronic structure of AuAl2
Hsu, LS
Guo, GY
Denlinger, JD
Allen, JW
[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 2001, 62 (06) : 1047 - 1054
[13] The role of plasmons and interband transitions in the color of AuAl2, AuIn2, and AuGa2
Keast, V. J.
Birt, K.
Koch, C. T.
Supansomboon, S.
Cortie, M. B.
[J]. APPLIED PHYSICS LETTERS, 2011, 99 (11)
[14] Metallurgy and processing of coloured gold intermetallics - Part I: Properties and surface processing
Klotz, Ulrich E.
[J]. GOLD BULLETIN, 2010, 43 (01): : 4 - 10
[15] Elastic anisotropy of crystals
Kube, Christopher M.
[J]. AIP ADVANCES, 2016, 6 (09):
[16] Liu E., 2017, Semiconductor Physics, V7th
[17] MONKHORST HJ, 1976, PHYS REV B, V13, P5188, DOI [10.1103/PhysRevB.13.5188, 10.1103/PhysRevB.16.1746]
[18] Murray J.L., 1987, Bull. Alloy Phase Diagram, V8, P20, DOI [10.1007/BF02868887/METRICS, DOI 10.1007/BF02868887/METRICS, 10.1007/BF02868887]
[19] Fermi surfaces properties of AuAl2, AuGa2, and AuIn2 with the CaF2-type cubic structure
Nishimura, K.
Kakihana, M.
Suzuki, F.
Yara, T.
Hedo, M.
Nakama, T.
Onuki, Y.
Harima, H.
[J]. PHYSICA B-CONDENSED MATTER, 2018, 536 : 588 - 596
[20] Simple and accurate model of fracture toughness of solids
Niu, Haiyang
Niu, Shiwei
Oganov, Artem R.
[J]. JOURNAL OF APPLIED PHYSICS, 2019, 125 (06)

← 1 2 3 4 →