| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevLett.103.055503 |
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| Author | Search for: Yao, Yansun1; Search for: Klug, Dennis D.1; Search for: Sun, Jian1; Search for: Martonˇa´k, Roman |
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| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
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| Format | Text, Article |
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| Subject | methacynamics method; anharmonic free-energy surface; enthalpy structures |
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| Abstract | 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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| Publication date | 2009-07-31 |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NPARC number | 16707017 |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | d4ab5f32-2b2d-486d-9765-54464d099038 |
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| Record created | 2011-02-15 |
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| Record modified | 2020-04-16 |
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