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

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

59 Scopus citations

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.

Original language	English
Pages (from-to)	1011-1017
Number of pages	7
Journal	Physica B: Condensed Matter
Volume	405
Issue number	3
DOIs	https://doi.org/10.1016/j.physb.2009.10.045
State	Published - 1 Feb 2010

Keywords

Eta compounds
First-principles calculations
Mechanical property
Stability

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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",

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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

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DO - 10.1016/j.physb.2009.10.045

M3 - 文章

AN - SCOPUS:72649088146

SN - 0921-4526

VL - 405

SP - 1011

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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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Keywords

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