Journal
PHYSICAL REVIEW LETTERS
Volume 103, Issue 5, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.055503
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High-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.
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