Paper Title:
First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride
  Abstract

The lattice parameters, five independent elastic constants and the bulk modulus B on the applied pressure of hexagonal boron nitride (h-BN) are calculated by using a first-principles pseudopotential method. The calculation results are in good agreement with the experimental and theoretical values. It is found that the most stable structure of h-BN corresponds to the axial ratio c/a of about 2.652.

  Info
Periodical
Advanced Materials Research (Volumes 79-82)
Edited by
Yansheng Yin and Xin Wang
Pages
1337-1340
DOI
10.4028/www.scientific.net/AMR.79-82.1337
Citation
L. Xiao, W. J. He, Y. S. Yin, "First-Principles Calculations of Structural and Elastic Properties of Hexagonal Boron Nitride", Advanced Materials Research, Vols. 79-82, pp. 1337-1340, 2009
Online since
August 2009
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: Sergey Y. Davydov
Abstract:The pressure dependences of the second-order elastic constants ij C and the velocity of sound in 3C-SiC and 2H-SiC crystals are calculated in...
303
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: Yi Chen, Jiang Shen
Abstract:The phase stability, crystal structure and mechanical properties of YT2Zn20 and SmT2Zn20 (T=Fe,...
204
Authors: Na Na Liu, Jian Lin Sun, Di Wu
Chapter 1: Composites
Abstract:Elastic constants and some thermodynamic properties of Cu and copper oxides were studied by first-principles total energy calculations. The...
328