First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy

Zhi Sheng Nong; Jing Chuan Zhu; Hai Ling Yu; Zhong Hong Lai

doi:10.1016/S1003-6326(11)61338-1

First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy

Zhi Sheng Nong
, Jing Chuan Zhu^*
, Hai Ling Yu
, Zhong Hong Lai

^*Corresponding author for this work

School of Materials Science and Engineering

Harbin Institute of Technology
Harbin Institute of Technology

Research output: Contribution to journal › Article › peer-review

66 Scopus citations

Abstract

The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe ₂Ti, AlCrFe ₂, Co ₂Ti, AlMn ₂V and Mn ₂Ti phases may form in the formation process of the alloy. Further studies show that FeTi, Fe ₂Ti, AlCrFe ₂, Co ₂Ti and AlMn ₂V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.

Original language	English
Pages (from-to)	1437-1444
Number of pages	8
Journal	Transactions of Nonferrous Metals Society of China (English Edition)
Volume	22
Issue number	6
DOIs	https://doi.org/10.1016/S1003-6326(11)61338-1
State	Published - Jun 2012

Keywords

FeTiCoNiVCrMnCuAl system
First principles calculation
High entropy alloy
Phase stability

Access to Document

10.1016/S1003-6326(11)61338-1

Cite this

@article{5ac5415c3bda447da3b91a73fdaeb80c,

title = "First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy",

abstract = "The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe 2Ti, AlCrFe 2, Co 2Ti, AlMn 2V and Mn 2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, Fe 2Ti, AlCrFe 2, Co 2Ti and AlMn 2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.",

keywords = "FeTiCoNiVCrMnCuAl system, First principles calculation, High entropy alloy, Phase stability",

author = "Nong, \{Zhi Sheng\} and Zhu, \{Jing Chuan\} and Yu, \{Hai Ling\} and Lai, \{Zhong Hong\}",

year = "2012",

month = jun,

doi = "10.1016/S1003-6326(11)61338-1",

language = "英语",

volume = "22",

pages = "1437--1444",

journal = "Transactions of Nonferrous Metals Society of China (English Edition)",

issn = "1003-6326",

publisher = "Nonferrous Metals Society of China",

number = "6",

}

TY - JOUR

T1 - First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy

AU - Nong, Zhi Sheng

AU - Zhu, Jing Chuan

AU - Yu, Hai Ling

AU - Lai, Zhong Hong

PY - 2012/6

Y1 - 2012/6

N2 - The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe 2Ti, AlCrFe 2, Co 2Ti, AlMn 2V and Mn 2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, Fe 2Ti, AlCrFe 2, Co 2Ti and AlMn 2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.

AB - The structural, electronic and elastic properties of common intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy were investigated by the first principles calculation. The calculation results of formation enthalpy and cohesive energy show that FeTi, Fe 2Ti, AlCrFe 2, Co 2Ti, AlMn 2V and Mn 2Ti phases may form in the formation process of the alloy. Further studies show that FeTi, Fe 2Ti, AlCrFe 2, Co 2Ti and AlMn 2V phases with higher shear modulus and elastic modulus would be excellent strengthening phases in high entropy alloy and would improve the hardness of the alloy. In addition, the partial density of states was investigated for revealing the bonding mode, and the analyses on the strength of p-d hybridization also reveal the underlying mechanism for the elastic properties of these compounds.

KW - FeTiCoNiVCrMnCuAl system

KW - First principles calculation

KW - High entropy alloy

KW - Phase stability

UR - https://www.scopus.com/pages/publications/84863681151

U2 - 10.1016/S1003-6326(11)61338-1

DO - 10.1016/S1003-6326(11)61338-1

M3 - 文章

AN - SCOPUS:84863681151

SN - 1003-6326

VL - 22

SP - 1437

EP - 1444

JO - Transactions of Nonferrous Metals Society of China (English Edition)

JF - Transactions of Nonferrous Metals Society of China (English Edition)

IS - 6

ER -

First principles calculation of intermetallic compounds in FeTiCoNiVCrMnCuAl system high entropy alloy

Abstract

Keywords

Access to Document

Other files and links

Fingerprint

Cite this