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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.
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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
Affiliated Colleges: