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Origin of c-axis ultraincompressibility of Zr2InC above 70 GPa via first-principles.
- Source :
- Journal of Applied Physics; Aug2013, Vol. 114 Issue 8, p083506, 10p, 2 Color Photographs, 3 Charts, 13 Graphs
- Publication Year :
- 2013
-
Abstract
- The elastic and structural properties of nanolaminate Zr2InC are studied by first-principles, and it is shown that, for any used modes, including the generalized gradient approximation (GGA) and localized density approximation, there always exists an ultraincompressibility along c axis between 70 GPa and 400 GPa. Such anomalous behavior is originated from the slowdown of core-valence charge transfer. The rapid shift of Zr atom along c axis also contributed much to the ultraincompressibility as it is greatly reduced once the Zr atom shift suspends along c axis above about 400 GPa. Both the elastic constants and the phononic vibrational frequencies investigations confirmed the structural unstable simultaneously. The Poisson's ratio investigations observed a higher ionic or weaker covalent contribution in interatomic bonding and the degree of ionicity increases with pressure. [ABSTRACT FROM AUTHOR]
- Subjects :
- INCOMPRESSIBLE flow
FLUID flow
FLUID dynamics
POISSON processes
PROBABILITY theory
Subjects
Details
- Language :
- English
- ISSN :
- 00218979
- Volume :
- 114
- Issue :
- 8
- Database :
- Complementary Index
- Journal :
- Journal of Applied Physics
- Publication Type :
- Academic Journal
- Accession number :
- 90049037
- Full Text :
- https://doi.org/10.1063/1.4819174