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Author:

Sun, Fei (Sun, Fei.) | Zhang, Jianxin (Zhang, Jianxin.) | Mao, Shengcheng (Mao, Shengcheng.) (Scholars:毛圣成) | Han, Xiaodong (Han, Xiaodong.) (Scholars:韩晓东)

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EI 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. © 2013 Elsevier Ltd.

Keyword:

Chromium alloys Structural properties Niobium alloys Hydrostatic pressure Stability criteria Binary alloys Elasticity Hydraulics Electronic properties Density functional theory Calculations

Author Community:

  • [ 1 ] [Sun, Fei]Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China
  • [ 2 ] [Zhang, Jianxin]Key Laboratory of Liquid Structure and Heredity of Materials, Ministry of Education, Shandong University, Jinan 250061, China
  • [ 3 ] [Mao, Shengcheng]Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124, China
  • [ 4 ] [Han, Xiaodong]Institute of Microstructure and Property of Advanced Materials, Beijing University of Technology, Beijing 100124, China

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Source :

Solid State Communications

ISSN: 0038-1098

Year: 2013

Volume: 174

Page: 46-49

2 . 1 0 0

JCR@2022

ESI Discipline: PHYSICS;

JCR Journal Grade:3

CAS Journal Grade:3

Cited Count:

WoS CC Cited Count: 0

SCOPUS Cited Count: 8

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 10

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