Download | - View accepted manuscript: Stability of simple cubic calcium at high pressure: A first-principles study (PDF, 599 KiB)
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DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.82.094107 |
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Author | Search for: Yao, Yansun1; Search for: Martoňák, Roman; Search for: Patchkovskii, Serguei1; Search for: Klug, Dennis D.1 |
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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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Abstract | The 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. |
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Publication date | 2010-09-14 |
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In | |
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Language | English |
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Peer reviewed | Yes |
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NPARC number | 17673493 |
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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 | 7f548fd4-3e4f-4a56-98af-ea49817a7d7d |
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Record created | 2011-04-01 |
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Record modified | 2020-04-17 |
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