The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory

B. Xiao; J. Feng; C. T. Zhou; J. D. Xing; X. J. Xie; Y. H. Cheng; R. Zhou

doi:10.1016/j.physb.2009.11.064

The elasticity, bond hardness and thermodynamic properties of X₂B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory

B. Xiao
, J. Feng
, C. T. Zhou
, J. D. Xing
, X. J. Xie
, Y. H. Cheng
, R. Zhou

School of Electrical Engineering

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

80 Scopus citations

Abstract

The first principles calculations are performed to investigate the elastic constants and thermodynamic parameters of X₂B compounds. The calculated elastic constants for these borides indicate that they are mechanically stable structures. The bulk modulus of them range from 230 to 310 GPa and the largest bulk modulus value is attributed to W₂B. Furthermore, the scale relation between C₄₄ and bulk modulus is observed in our case. Heat capacity is calculated based on Debye's quasi-harmonic approximation, and we decomposed the heat capacity into two contributions to find that electron excitations dominated the heat capacity at low temperatures. The hardness of X-B and B-B bonds is calculated using a semi empirical hardness theory.

Original language	English
Pages (from-to)	1274-1278
Number of pages	5
Journal	Physica B: Condensed Matter
Volume	405
Issue number	5
DOIs	https://doi.org/10.1016/j.physb.2009.11.064
State	Published - 1 Mar 2010

Keywords

Borides
Debye temperature
Elastic constants
First principles
Heat capacity

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10.1016/j.physb.2009.11.064

Cite this

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title = "The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory",

abstract = "The first principles calculations are performed to investigate the elastic constants and thermodynamic parameters of X2B compounds. The calculated elastic constants for these borides indicate that they are mechanically stable structures. The bulk modulus of them range from 230 to 310 GPa and the largest bulk modulus value is attributed to W2B. Furthermore, the scale relation between C44 and bulk modulus is observed in our case. Heat capacity is calculated based on Debye's quasi-harmonic approximation, and we decomposed the heat capacity into two contributions to find that electron excitations dominated the heat capacity at low temperatures. The hardness of X-B and B-B bonds is calculated using a semi empirical hardness theory.",

keywords = "Borides, Debye temperature, Elastic constants, First principles, Heat capacity",

author = "B. Xiao and J. Feng and Zhou, \{C. T.\} and Xing, \{J. D.\} and Xie, \{X. J.\} and Cheng, \{Y. H.\} and R. Zhou",

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TY - JOUR

T1 - The elasticity, bond hardness and thermodynamic properties of X2B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory

AU - Xiao, B.

AU - Feng, J.

AU - Zhou, C. T.

AU - Xing, J. D.

AU - Xie, X. J.

AU - Cheng, Y. H.

AU - Zhou, R.

PY - 2010/3/1

Y1 - 2010/3/1

N2 - The first principles calculations are performed to investigate the elastic constants and thermodynamic parameters of X2B compounds. The calculated elastic constants for these borides indicate that they are mechanically stable structures. The bulk modulus of them range from 230 to 310 GPa and the largest bulk modulus value is attributed to W2B. Furthermore, the scale relation between C44 and bulk modulus is observed in our case. Heat capacity is calculated based on Debye's quasi-harmonic approximation, and we decomposed the heat capacity into two contributions to find that electron excitations dominated the heat capacity at low temperatures. The hardness of X-B and B-B bonds is calculated using a semi empirical hardness theory.

AB - The first principles calculations are performed to investigate the elastic constants and thermodynamic parameters of X2B compounds. The calculated elastic constants for these borides indicate that they are mechanically stable structures. The bulk modulus of them range from 230 to 310 GPa and the largest bulk modulus value is attributed to W2B. Furthermore, the scale relation between C44 and bulk modulus is observed in our case. Heat capacity is calculated based on Debye's quasi-harmonic approximation, and we decomposed the heat capacity into two contributions to find that electron excitations dominated the heat capacity at low temperatures. The hardness of X-B and B-B bonds is calculated using a semi empirical hardness theory.

KW - Borides

KW - Debye temperature

KW - Elastic constants

KW - First principles

KW - Heat capacity

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DO - 10.1016/j.physb.2009.11.064

M3 - 文章

AN - SCOPUS:74849106566

SN - 0921-4526

VL - 405

SP - 1274

EP - 1278

JO - Physica B: Condensed Matter

JF - Physica B: Condensed Matter

IS - 5

ER -

The elasticity, bond hardness and thermodynamic properties of X₂B (X=Cr, Mn, Fe, Co, Ni, Mo, W) investigated by DFT theory

Abstract

Keywords

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