Enhanced stability of the strengthening phase Ni2(Cr,Mo) in Ni-Cr-Mo alloys by adjacent instability

Jia Wei Bai; Qian Zhan; Xiao Mei Li; Rong Yu

doi:10.1016/j.commatsci.2015.07.011

Enhanced stability of the strengthening phase Ni₂(Cr,Mo) in Ni-Cr-Mo alloys by adjacent instability

Jia Wei Bai
, Qian Zhan^*
, Xiao Mei Li
, Rong Yu

^*Corresponding author for this work

University of Science and Technology Beijing
Tsinghua University

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

5 Scopus citations

Abstract

Abstract The stability of the strengthening phase Ni₂(Cr,Mo) in Ni-Cr-Mo alloys is subtle and its formation can only be obtained via well-controlled heat treatments. Here the energetic and mechanical stabilities of Ni₂(Cr,Mo) have been studied using density-functional theory calculations. The results show that the phase has an enhanced stability at the composition of Ni₂Cr_0.67Mo_0.33 due to the appearance of unstable Ni₂Cr_0.5Mo_0.5, which is at a local energy maximum in the energy profile. Through the calculations of single-crystal elastic constants, we show that both the bulk and shear modulus of Ni₂Cr_0.5Mo_0.5 are abnormally soft. It indicates that the strength and directionality of the chemical bonds in Ni₂Cr_0.5Mo_0.5 are reduced abnormally, giving its relative instability and enhanced stability of Ni₂Cr_0.67Mo_0.33.

Original language	English
Article number	6612
Pages (from-to)	111-114
Number of pages	4
Journal	Computational Materials Science
Volume	109
DOIs	https://doi.org/10.1016/j.commatsci.2015.07.011
State	Published - 22 Jul 2015
Externally published	Yes

Keywords

Elasticity
Energetics
Ni-Cr-Mo alloys
Stability

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10.1016/j.commatsci.2015.07.011

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@article{b48aaee0ecc74378a9188bebfee44291,

title = "Enhanced stability of the strengthening phase Ni2(Cr,Mo) in Ni-Cr-Mo alloys by adjacent instability",

abstract = "Abstract The stability of the strengthening phase Ni2(Cr,Mo) in Ni-Cr-Mo alloys is subtle and its formation can only be obtained via well-controlled heat treatments. Here the energetic and mechanical stabilities of Ni2(Cr,Mo) have been studied using density-functional theory calculations. The results show that the phase has an enhanced stability at the composition of Ni2Cr0.67Mo0.33 due to the appearance of unstable Ni2Cr0.5Mo0.5, which is at a local energy maximum in the energy profile. Through the calculations of single-crystal elastic constants, we show that both the bulk and shear modulus of Ni2Cr0.5Mo0.5 are abnormally soft. It indicates that the strength and directionality of the chemical bonds in Ni2Cr0.5Mo0.5 are reduced abnormally, giving its relative instability and enhanced stability of Ni2Cr0.67Mo0.33.",

keywords = "Elasticity, Energetics, Ni-Cr-Mo alloys, Stability",

author = "Bai, \{Jia Wei\} and Qian Zhan and Li, \{Xiao Mei\} and Rong Yu",

note = "Publisher Copyright: {\textcopyright} 2015 Published by Elsevier B.V.",

year = "2015",

month = jul,

day = "22",

doi = "10.1016/j.commatsci.2015.07.011",

language = "英语",

volume = "109",

pages = "111--114",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Enhanced stability of the strengthening phase Ni2(Cr,Mo) in Ni-Cr-Mo alloys by adjacent instability

AU - Bai, Jia Wei

AU - Zhan, Qian

AU - Li, Xiao Mei

AU - Yu, Rong

PY - 2015/7/22

Y1 - 2015/7/22

N2 - Abstract The stability of the strengthening phase Ni2(Cr,Mo) in Ni-Cr-Mo alloys is subtle and its formation can only be obtained via well-controlled heat treatments. Here the energetic and mechanical stabilities of Ni2(Cr,Mo) have been studied using density-functional theory calculations. The results show that the phase has an enhanced stability at the composition of Ni2Cr0.67Mo0.33 due to the appearance of unstable Ni2Cr0.5Mo0.5, which is at a local energy maximum in the energy profile. Through the calculations of single-crystal elastic constants, we show that both the bulk and shear modulus of Ni2Cr0.5Mo0.5 are abnormally soft. It indicates that the strength and directionality of the chemical bonds in Ni2Cr0.5Mo0.5 are reduced abnormally, giving its relative instability and enhanced stability of Ni2Cr0.67Mo0.33.

AB - Abstract The stability of the strengthening phase Ni2(Cr,Mo) in Ni-Cr-Mo alloys is subtle and its formation can only be obtained via well-controlled heat treatments. Here the energetic and mechanical stabilities of Ni2(Cr,Mo) have been studied using density-functional theory calculations. The results show that the phase has an enhanced stability at the composition of Ni2Cr0.67Mo0.33 due to the appearance of unstable Ni2Cr0.5Mo0.5, which is at a local energy maximum in the energy profile. Through the calculations of single-crystal elastic constants, we show that both the bulk and shear modulus of Ni2Cr0.5Mo0.5 are abnormally soft. It indicates that the strength and directionality of the chemical bonds in Ni2Cr0.5Mo0.5 are reduced abnormally, giving its relative instability and enhanced stability of Ni2Cr0.67Mo0.33.

KW - Elasticity

KW - Energetics

KW - Ni-Cr-Mo alloys

KW - Stability

UR - https://www.scopus.com/pages/publications/84937699234

U2 - 10.1016/j.commatsci.2015.07.011

DO - 10.1016/j.commatsci.2015.07.011

M3 - 文章

AN - SCOPUS:84937699234

SN - 0927-0256

VL - 109

SP - 111

EP - 114

JO - Computational Materials Science

JF - Computational Materials Science

M1 - 6612

ER -

Enhanced stability of the strengthening phase Ni₂(Cr,Mo) in Ni-Cr-Mo alloys by adjacent instability

Abstract

Keywords

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