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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)

Indexed by:

EI Scopus SCIE

Abstract:

The optimized structures, electronic properties and bonding characteristics of the hexagonal C14 Laves phase XCr2 (X=Ti, Zr, Nb, Hf and Ta) have been investigated using first-principles calculations. Our results reveal that the equilibrium formation enthalpies are not depends entirely on the atomic numbers. The total and the partial density of states and valence charge densities of Laves phases are also calculated and applied to reveal the nature of the bonding character in consideration of the different atomic numbers.

Keyword:

electronic density of states electronic structure Laves phase first-principles calculations

Author Community:

  • [ 1 ] [Sun, Fei]Shandong Univ, Minist Educ, Key Lab Liquid Struct & Hered Mat, Jinan 250061, Peoples R China
  • [ 2 ] [Zhang, Jianxin]Shandong Univ, Minist Educ, Key Lab Liquid Struct & Hered Mat, Jinan 250061, Peoples R China
  • [ 3 ] [Mao, Shengcheng]Beijing Univ Technol, Inst Microstruct & Property Adv Mat, Beijing 100124, Peoples R China
  • [ 4 ] [Han, Xiaodong]Beijing Univ Technol, Inst Microstruct & Property Adv Mat, Beijing 100124, Peoples R China

Reprint Author's Address:

  • [Zhang, Jianxin]Shandong Univ, Minist Educ, Key Lab Liquid Struct & Hered Mat, Jinan 250061, Peoples R China

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Source :

PHILOSOPHICAL MAGAZINE

ISSN: 1478-6435

Year: 2013

Issue: 19

Volume: 93

Page: 2563-2575

1 . 6 0 0

JCR@2022

ESI Discipline: MATERIALS SCIENCE;

JCR Journal Grade:1

CAS Journal Grade:2

Cited Count:

WoS CC Cited Count: 10

SCOPUS Cited Count: 11

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 6

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