Structural Prediction and Phase Transformation Mechanisms in Calcium at High Pressure

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DOIResolve DOI: http://doi.org/10.1103/PhysRevLett.103.055503
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TypeArticle
Journal titlePhysical Review Letters
Volume103
Issue5
Pages055503-1055503-4; # of pages: 4
Subjectmethacynamics method; anharmonic free-energy surface; enthalpy structures
AbstractHigh-pressure phase transformations of Ca are studied using the metadynamics method to explore the anharmonic free-energy surface, together with a genetic algorithm structural search method to identify lowest enthalpy structures. Disagreement between theory and experiment regarding the structure of Ca in the pressure range 32-119 GPa is partially resolved by the demonstration of different phase transition behavior at 300 K from that at low temperatures. A new lowest enthalpy I4(1)/amd structure is obtained with both methods with an estimated superconducting critical temperature in agreement with experiment.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedYes
NPARC number16707017
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Record identifierd4ab5f32-2b2d-486d-9765-54464d099038
Record created2011-02-15
Record modified2016-05-09
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