Paper Title:
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.

  Info
Periodical
Advanced Materials Research (Volumes 335-336)
Chapter
Chapter 1: Composites
Edited by
Yun-Hae Kim, Prasad Yarlagadda, Xiaodong Zhang and Zhijiu Ai
Pages
328-332
DOI
10.4028/www.scientific.net/AMR.335-336.328
Citation
N. N. Liu, J. L. Sun, D. Wu, "Elastic Constants and Thermodynamic Properties of Cu, Cu2O and CuO from First-Principles Calculations", Advanced Materials Research, Vols. 335-336, pp. 328-332, 2011
Online since
September 2011
Export
Price
$32.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Yi Fang Ouyang, Xiaping Zhong, Xiaoma Tao
Abstract:An analytic embedded-atom potentials was developed. It was applied to calculating mono-vacancy formation energy, divacancy binding energy,...
57
Authors: Na Wang, Wei Yang Yu, Wei Bing Zhang, Bi Yu Tang, Xiao Qin Zeng, Wen Jiang Ding
Abstract:More and more research has been focused on the improvement of the mechanical properties and the optimal design of the new excellent Mg-based...
848
Authors: Liu Xiao, Wen Jun He, Yan Sheng Yin
Abstract:The lattice parameters, five independent elastic constants and the bulk modulus B on the applied pressure of hexagonal boron nitride (h-BN)...
1337
Authors: Yi Chen, Jiang Shen
Abstract:The phase stability, crystal structure and mechanical properties of YT2Zn20 and SmT2Zn20 (T=Fe,...
204
Authors: Oliver Kirstein, Jian F. Zhang, Erich H. Kisi, D.P. Riley
Abstract:The ternary carbide Ti3SiC2 is the archetype of MAX phases. To date, MAX phases have proven difficult to synthesize as sufficiently large...
135