| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Equation of State and Elastic Constants of Compressed fcc Cu |
| BAI Li-Gang, LIU Jing |
| Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049 |
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| Cite this article: |
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BAI Li-Gang, LIU Jing 2010 Chin. Phys. Lett. 27 036403 |
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Abstract First-principles calculations of equation of state and single-crystal elastic constants of copper are carried out up to twofold compression. The Helmholtz free energies are calculated using the quasi-harmonic phonon approach based on density-functional theory within both the local density approximation and the generalized gradient approximation (GGA). We find that the results calculated within GGA agree better with the experimental measurements in overall. The equation of state and the zero-pressure single-crystal elastic constants are close to the experimental values.
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| Keywords:
64.30.Ef
64.10.+h
71.15.Mb
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Received: 15 September 2009
Published: 09 March 2010
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| PACS: |
64.30.Ef
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(Equations of state of pure metals and alloys)
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64.10.+h
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(General theory of equations of state and phase equilibria)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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