Stability of simple cubic calcium at high pressure: A first-principles study

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.82.094107
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TypeArticle
Journal titlePhysical Review B: Condensed Matter and Materials Physics
Volume82
Issue9
Pages094107-1094107-8; # of pages: 8
AbstractThe origin of the temperature dependence of the stability of the simple cubic (sc) structure of Ca in the pressure range 32–109 GPa is investigated by the use of plane-wave density-functional calculations and first-principles molecular-dynamics (MD) simulations based on localized basis set method employed in the SIESTA code. Constant-pressure MD simulations are performed on the competing sc and I41 /amd structures in this pressure range. The results are analyzed to recover details of the structures and dynamics at 300 K of sc and the recently predicted 0 K lowest-enthalpy I41 /amd structure of Ca. The structure at 300 K appears to be an almost pure sc structure and not an average of sc and the lowest enthalpy I41 /amd structure. The stability of the I41 /amd structure at 0 K is suggested to partially result from differences in Coulombic core interactions. The enthalpy difference between I41 /amd and sc is much less at 300 K than at 0 K also indicates that the sc structure is becoming more stable with increasing temperature.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number17673493
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Record identifier7f548fd4-3e4f-4a56-98af-ea49817a7d7d
Record created2011-04-01
Record modified2016-05-09
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