Elastic Constants and Thermodynamic Properties of Cu, Cu2O and CuO from First-Principles Calculations

Na Na Liu; Jian Lin Sun; Di Wu

doi:10.4028/www.scientific.net/AMR.335-336.328

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HomeAdvanced Materials ResearchAdvanced Materials Research Vols. 335-336Elastic Constants and Thermodynamic Properties of...

Elastic Constants and Thermodynamic Properties of Cu, Cu₂O and CuO from First-Principles Calculations

Abstract:

Elastic constants and some thermodynamic properties of Cu and copper oxides were studied by first-principles total energy calculations. The elastic constants of Cu and copper oxides were calculated on pressure. It was shown that the calculated elastic constants of Cu, Cu₂O and CuO at zero pressure were well consistent with previous experimental data. The specific heat capacities and thermal expansion coefficient of Cu and copper oxides were successfully obtained. The calculated specific heat capacities of Cu were well consistent with the previous experimental data.

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Advanced Materials Research (Volumes 335-336)

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328-332

DOI:

https://doi.org/10.4028/www.scientific.net/AMR.335-336.328

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September 2011

Authors:

Na Na Liu, Jian Lin Sun, Di Wu

Keywords:

Copper Oxides, Elastic Constant, First-Principle, Thermodynamic Properties

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