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A first-principles study on the structural stability of Al2Ca Al4Ca and Mg2Ca phases

Authors
Journal
Materials Letters
0167-577X
Publisher
Elsevier
Publication Date
Volume
62
Issue
2
Identifiers
DOI: 10.1016/j.matlet.2007.04.110
Keywords
  • Plane-Wave Pseudopotential Theory
  • Structural Stability
  • Electronic Structure

Abstract

Abstract Energetics and electronic structures have been determined from first-principles calculations for Al 2Ca Al 4Ca Mg 2Ca phases. These calculations show that Al 2Ca phase has the strongest alloying ability as well as the highest structural stability, next Al 4Ca, finally Mg 2Ca, which is also well explained through the densities of states (DOS) of these compounds.

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