Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations

Sheng Hai Zhu; Han Qin; Wei Zeng; Fu Sheng Liu; Bin Tang; Qi Jun Liu

doi:10.1016/j.physb.2019.05.023

Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations

Sheng Hai Zhu
, Han Qin
, Wei Zeng
, Fu Sheng Liu
, Bin Tang
, Qi Jun Liu

Southwest Jiaotong University
Chengdu University of Traditional Chinese Medicine
Northwestern Polytechnical University Xian

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

3 Scopus citations

Abstract

The structural, elastic and electronic properties of Nb-Cr-Si based alloys have been investigated by employing first-principles calculations from CASTEP program based on density functional theory (DFT). The calculated lattice parameters of Nb-Cr-Si based alloys are in good agreement with the experimental values. The elastic constants of NbCrSi are calculated. The bulk modulus, shear modulus, Young's modulus and Poisson's ratio of NbCrSi are obtained, which show that NbCrSi lies on the borderline of ductile to brittle transitions. Furthermore, all Nb-Cr-Si based alloys considered in this work are conductive phases.

Original language	English
Pages (from-to)	1-5
Number of pages	5
Journal	Physica B: Condensed Matter
Volume	568
DOIs	https://doi.org/10.1016/j.physb.2019.05.023
State	Published - 1 Sep 2019
Externally published	Yes

Keywords

Elastic properties
Electronic structure
First-principles calculations
Structural stability

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10.1016/j.physb.2019.05.023

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title = "Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations",

abstract = "The structural, elastic and electronic properties of Nb-Cr-Si based alloys have been investigated by employing first-principles calculations from CASTEP program based on density functional theory (DFT). The calculated lattice parameters of Nb-Cr-Si based alloys are in good agreement with the experimental values. The elastic constants of NbCrSi are calculated. The bulk modulus, shear modulus, Young's modulus and Poisson's ratio of NbCrSi are obtained, which show that NbCrSi lies on the borderline of ductile to brittle transitions. Furthermore, all Nb-Cr-Si based alloys considered in this work are conductive phases.",

keywords = "Elastic properties, Electronic structure, First-principles calculations, Structural stability",

author = "Zhu, \{Sheng Hai\} and Han Qin and Wei Zeng and Liu, \{Fu Sheng\} and Bin Tang and Liu, \{Qi Jun\}",

note = "Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

year = "2019",

month = sep,

day = "1",

doi = "10.1016/j.physb.2019.05.023",

language = "英语",

volume = "568",

pages = "1--5",

journal = "Physica B: Condensed Matter",

issn = "0921-4526",

publisher = "Elsevier B.V.",

}

TY - JOUR

T1 - Structural and electronic properties of Nb-Cr-Si based alloys

T2 - First-principles calculations

AU - Zhu, Sheng Hai

AU - Qin, Han

AU - Zeng, Wei

AU - Liu, Fu Sheng

AU - Tang, Bin

AU - Liu, Qi Jun

PY - 2019/9/1

Y1 - 2019/9/1

N2 - The structural, elastic and electronic properties of Nb-Cr-Si based alloys have been investigated by employing first-principles calculations from CASTEP program based on density functional theory (DFT). The calculated lattice parameters of Nb-Cr-Si based alloys are in good agreement with the experimental values. The elastic constants of NbCrSi are calculated. The bulk modulus, shear modulus, Young's modulus and Poisson's ratio of NbCrSi are obtained, which show that NbCrSi lies on the borderline of ductile to brittle transitions. Furthermore, all Nb-Cr-Si based alloys considered in this work are conductive phases.

AB - The structural, elastic and electronic properties of Nb-Cr-Si based alloys have been investigated by employing first-principles calculations from CASTEP program based on density functional theory (DFT). The calculated lattice parameters of Nb-Cr-Si based alloys are in good agreement with the experimental values. The elastic constants of NbCrSi are calculated. The bulk modulus, shear modulus, Young's modulus and Poisson's ratio of NbCrSi are obtained, which show that NbCrSi lies on the borderline of ductile to brittle transitions. Furthermore, all Nb-Cr-Si based alloys considered in this work are conductive phases.

KW - Elastic properties

KW - Electronic structure

KW - First-principles calculations

KW - Structural stability

UR - https://www.scopus.com/pages/publications/85066427059

U2 - 10.1016/j.physb.2019.05.023

DO - 10.1016/j.physb.2019.05.023

M3 - 文章

AN - SCOPUS:85066427059

SN - 0921-4526

VL - 568

SP - 1

EP - 5

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

ER -

Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations

Abstract

Keywords

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