Structural, electronic and elastic properties of the C14 NbCr2 Laves phase under hydrostatic pressure

Fei Sun; Jianxin Zhang; Shengcheng Mao; Xiaodong Han

doi:10.1016/j.ssc.2013.09.009

Structural, electronic and elastic properties of the C14 NbCr₂ Laves phase under hydrostatic pressure

Fei Sun, Jianxin Zhang, Shengcheng Mao, Xiaodong Han

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

7 Citations (Scopus)

Abstract

Using hybrid density functional theory, we investigated the structural, electronic and elastic properties of the C14 NbCr₂ Laves phase under different hydrostatic pressures. Our results for the structural properties are consistent with calculated and experimental results. The analysis of the density of states and the charge difference density are used to determine the underlying structural evolution that occurs under applied pressure. Hexagonal NbCr₂ is mechanically stable according to the elastic stability criteria and exhibits low ductility according to the B/G ratio. Moreover, the elastic properties, including the elastic constants and elastic moduli are studied in detail.

Original language	English
Pages (from-to)	46-49
Number of pages	4
Journal	Solid State Communications
Volume	174
DOIs	https://doi.org/10.1016/j.ssc.2013.09.009
Publication status	Published - 2013
Externally published	Yes

Keywords

A. Laves phase
D. Elasticity
D. Electronic properties
E. First-principles calculation

ASJC Scopus subject areas

Chemistry(all)
Condensed Matter Physics
Materials Chemistry

Access to Document

10.1016/j.ssc.2013.09.009

Cite this

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title = "Structural, electronic and elastic properties of the C14 NbCr2 Laves phase under hydrostatic pressure",

abstract = "Using hybrid density functional theory, we investigated the structural, electronic and elastic properties of the C14 NbCr2 Laves phase under different hydrostatic pressures. Our results for the structural properties are consistent with calculated and experimental results. The analysis of the density of states and the charge difference density are used to determine the underlying structural evolution that occurs under applied pressure. Hexagonal NbCr2 is mechanically stable according to the elastic stability criteria and exhibits low ductility according to the B/G ratio. Moreover, the elastic properties, including the elastic constants and elastic moduli are studied in detail.",

keywords = "A. Laves phase, D. Elasticity, D. Electronic properties, E. First-principles calculation",

author = "Fei Sun and Jianxin Zhang and Shengcheng Mao and Xiaodong Han",

note = "Funding Information: The authors would like to acknowledge the financial support from the National Natural Science Foundation of China (Grant nos. 50971078 , 51071096 and 51271097 ), the Shandong Province Natural Science Foundation (Grant no. ZR2010EM009 ), and the China Postdoctoral Science Foundation (special grade, Grant no. 201003630 ).",

year = "2013",

doi = "10.1016/j.ssc.2013.09.009",

language = "English",

volume = "174",

pages = "46--49",

journal = "Solid State Communications",

issn = "0038-1098",

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TY - JOUR

T1 - Structural, electronic and elastic properties of the C14 NbCr2 Laves phase under hydrostatic pressure

AU - Sun, Fei

AU - Zhang, Jianxin

AU - Mao, Shengcheng

AU - Han, Xiaodong

N1 - Funding Information: The authors would like to acknowledge the financial support from the National Natural Science Foundation of China (Grant nos. 50971078 , 51071096 and 51271097 ), the Shandong Province Natural Science Foundation (Grant no. ZR2010EM009 ), and the China Postdoctoral Science Foundation (special grade, Grant no. 201003630 ).

PY - 2013

Y1 - 2013

N2 - Using hybrid density functional theory, we investigated the structural, electronic and elastic properties of the C14 NbCr2 Laves phase under different hydrostatic pressures. Our results for the structural properties are consistent with calculated and experimental results. The analysis of the density of states and the charge difference density are used to determine the underlying structural evolution that occurs under applied pressure. Hexagonal NbCr2 is mechanically stable according to the elastic stability criteria and exhibits low ductility according to the B/G ratio. Moreover, the elastic properties, including the elastic constants and elastic moduli are studied in detail.

AB - Using hybrid density functional theory, we investigated the structural, electronic and elastic properties of the C14 NbCr2 Laves phase under different hydrostatic pressures. Our results for the structural properties are consistent with calculated and experimental results. The analysis of the density of states and the charge difference density are used to determine the underlying structural evolution that occurs under applied pressure. Hexagonal NbCr2 is mechanically stable according to the elastic stability criteria and exhibits low ductility according to the B/G ratio. Moreover, the elastic properties, including the elastic constants and elastic moduli are studied in detail.

KW - A. Laves phase

KW - D. Elasticity

KW - D. Electronic properties

KW - E. First-principles calculation

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JO - Solid State Communications

JF - Solid State Communications

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