First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds

Yefei Li; Yimin Gao; Zijian Fan; Bing Xiao; Qingwen Yue; Ting Min; Shengqiang Ma

doi:10.1016/j.physb.2009.10.045

First-principles study on the stability and mechanical property of eta M₃W₃C (M=Fe, Co, Ni) compounds

Yefei Li
, Yimin Gao
, Zijian Fan
, Bing Xiao
, Qingwen Yue
, Ting Min
, Shengqiang Ma

Xi'an Jiaotong University

科研成果: 期刊稿件 › 文章 › 同行评审

59 引用（Scopus）

摘要

The ground state properties of eta M₃W₃C (M=Fe, Co, Ni) compounds are discussed in this paper. The characteristics of chemical bonding and full set of elastic constants were calculated by first-principles calculations. The calculated formation enthalpy values indicate that they are thermodynamically stable structures. The Fermi surface is dominated by d bands of W and M, and the whole structures have metallic nature. The calculated bulk modulus values range from 338.6 to 376.9 GPa, larger than Fe₃C, Fe₂B, and Cr₇C₃. The population analysis reveals the attractive interactions for M₃W₃C are dispersed in the whole crystals.

源语言	英语
页（从-至）	1011-1017
页数	7
期刊	Physica B: Condensed Matter
卷	405
期	3
DOI	https://doi.org/10.1016/j.physb.2009.10.045
出版状态	已出版 - 1 2月 2010

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10.1016/j.physb.2009.10.045

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title = "First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds",

abstract = "The ground state properties of eta M3W3C (M=Fe, Co, Ni) compounds are discussed in this paper. The characteristics of chemical bonding and full set of elastic constants were calculated by first-principles calculations. The calculated formation enthalpy values indicate that they are thermodynamically stable structures. The Fermi surface is dominated by d bands of W and M, and the whole structures have metallic nature. The calculated bulk modulus values range from 338.6 to 376.9 GPa, larger than Fe3C, Fe2B, and Cr7C3. The population analysis reveals the attractive interactions for M3W3C are dispersed in the whole crystals.",

keywords = "Eta compounds, First-principles calculations, Mechanical property, Stability",

author = "Yefei Li and Yimin Gao and Zijian Fan and Bing Xiao and Qingwen Yue and Ting Min and Shengqiang Ma",

year = "2010",

month = feb,

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doi = "10.1016/j.physb.2009.10.045",

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TY - JOUR

T1 - First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds

AU - Li, Yefei

AU - Gao, Yimin

AU - Fan, Zijian

AU - Xiao, Bing

AU - Yue, Qingwen

AU - Min, Ting

AU - Ma, Shengqiang

PY - 2010/2/1

Y1 - 2010/2/1

N2 - The ground state properties of eta M3W3C (M=Fe, Co, Ni) compounds are discussed in this paper. The characteristics of chemical bonding and full set of elastic constants were calculated by first-principles calculations. The calculated formation enthalpy values indicate that they are thermodynamically stable structures. The Fermi surface is dominated by d bands of W and M, and the whole structures have metallic nature. The calculated bulk modulus values range from 338.6 to 376.9 GPa, larger than Fe3C, Fe2B, and Cr7C3. The population analysis reveals the attractive interactions for M3W3C are dispersed in the whole crystals.

AB - The ground state properties of eta M3W3C (M=Fe, Co, Ni) compounds are discussed in this paper. The characteristics of chemical bonding and full set of elastic constants were calculated by first-principles calculations. The calculated formation enthalpy values indicate that they are thermodynamically stable structures. The Fermi surface is dominated by d bands of W and M, and the whole structures have metallic nature. The calculated bulk modulus values range from 338.6 to 376.9 GPa, larger than Fe3C, Fe2B, and Cr7C3. The population analysis reveals the attractive interactions for M3W3C are dispersed in the whole crystals.

KW - Eta compounds

KW - First-principles calculations

KW - Mechanical property

KW - Stability

UR - https://www.scopus.com/pages/publications/72649088146

U2 - 10.1016/j.physb.2009.10.045

DO - 10.1016/j.physb.2009.10.045

M3 - 文章

AN - SCOPUS:72649088146

SN - 0921-4526

VL - 405

SP - 1011

EP - 1017

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 3

ER -

First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds

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First-principles study on the stability and mechanical property of eta M₃W₃C (M=Fe, Co, Ni) compounds