Study of effect of Mo on β phase stability and theoretical strength of Ti-Mo binary alloy by first-principle

Xiao Jia; Jin Shan Li; Bin Tang; Hong Chao Kou; Zhong Bo Zhou; Hui Chang; Zhi Shou Zhu; Lian Zhou

doi:10.3969/j.issn.1005-5053.2010.3.001

Study of effect of Mo on β phase stability and theoretical strength of Ti-Mo binary alloy by first-principle

Xiao Jia, Jin Shan Li, Bin Tang, Hong Chao Kou, Zhong Bo Zhou, Hui Chang, Zhi Shou Zhu, Lian Zhou

School of Materials Sience and Engineering

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

2 Scopus citations

Abstract

Binding energy and electron structure of Ti-Mo binary alloys with different composition were calculated by Plane wave pseudopotential method and super-cell method on the base of density function theory, and unaxial theoretical tensile strengths of the alloys were obtained by binding energy curve of the deformed super-cell. Effects of the Mo content on the stability and strength of β-type Ti-Mo binary alloy together with their mechanisms were also studied. It is shown that the stability and strength of β-type Ti-Mo binary alloy increase with the increasing of Mo content; the analysis of density of states shows that the reinforcement of the bond between Ti and Mo make the theoretical strength of Ti-Mo binary alloys increase.

Original language	English
Pages (from-to)	1-4
Number of pages	4
Journal	Hangkong Cailiao Xuebao/Journal of Aeronautical Materials
Volume	30
Issue number	3
DOIs	https://doi.org/10.3969/j.issn.1005-5053.2010.3.001
State	Published - Jun 2010

Keywords

First principle
Stability
Theoretical strength
Ti-Mo binary alloy

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10.3969/j.issn.1005-5053.2010.3.001

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title = "Study of effect of Mo on β phase stability and theoretical strength of Ti-Mo binary alloy by first-principle",

abstract = "Binding energy and electron structure of Ti-Mo binary alloys with different composition were calculated by Plane wave pseudopotential method and super-cell method on the base of density function theory, and unaxial theoretical tensile strengths of the alloys were obtained by binding energy curve of the deformed super-cell. Effects of the Mo content on the stability and strength of β-type Ti-Mo binary alloy together with their mechanisms were also studied. It is shown that the stability and strength of β-type Ti-Mo binary alloy increase with the increasing of Mo content; the analysis of density of states shows that the reinforcement of the bond between Ti and Mo make the theoretical strength of Ti-Mo binary alloys increase.",

keywords = "First principle, Stability, Theoretical strength, Ti-Mo binary alloy",

author = "Xiao Jia and Li, {Jin Shan} and Bin Tang and Kou, {Hong Chao} and Zhou, {Zhong Bo} and Hui Chang and Zhu, {Zhi Shou} and Lian Zhou",

year = "2010",

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TY - JOUR

T1 - Study of effect of Mo on β phase stability and theoretical strength of Ti-Mo binary alloy by first-principle

AU - Jia, Xiao

AU - Li, Jin Shan

AU - Tang, Bin

AU - Kou, Hong Chao

AU - Zhou, Zhong Bo

AU - Chang, Hui

AU - Zhu, Zhi Shou

AU - Zhou, Lian

PY - 2010/6

Y1 - 2010/6

N2 - Binding energy and electron structure of Ti-Mo binary alloys with different composition were calculated by Plane wave pseudopotential method and super-cell method on the base of density function theory, and unaxial theoretical tensile strengths of the alloys were obtained by binding energy curve of the deformed super-cell. Effects of the Mo content on the stability and strength of β-type Ti-Mo binary alloy together with their mechanisms were also studied. It is shown that the stability and strength of β-type Ti-Mo binary alloy increase with the increasing of Mo content; the analysis of density of states shows that the reinforcement of the bond between Ti and Mo make the theoretical strength of Ti-Mo binary alloys increase.

AB - Binding energy and electron structure of Ti-Mo binary alloys with different composition were calculated by Plane wave pseudopotential method and super-cell method on the base of density function theory, and unaxial theoretical tensile strengths of the alloys were obtained by binding energy curve of the deformed super-cell. Effects of the Mo content on the stability and strength of β-type Ti-Mo binary alloy together with their mechanisms were also studied. It is shown that the stability and strength of β-type Ti-Mo binary alloy increase with the increasing of Mo content; the analysis of density of states shows that the reinforcement of the bond between Ti and Mo make the theoretical strength of Ti-Mo binary alloys increase.

KW - First principle

KW - Stability

KW - Theoretical strength

KW - Ti-Mo binary alloy

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U2 - 10.3969/j.issn.1005-5053.2010.3.001

DO - 10.3969/j.issn.1005-5053.2010.3.001

M3 - 文章

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SN - 1005-5053

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JO - Hangkong Cailiao Xuebao/Journal of Aeronautical Materials

JF - Hangkong Cailiao Xuebao/Journal of Aeronautical Materials

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ER -

Study of effect of Mo on β phase stability and theoretical strength of Ti-Mo binary alloy by first-principle

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