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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.
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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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