Published December 15, 2008 | Version v1
Journal article Metadata-only

Shell Model for Elastic and Thermodynamic Properties of Gallium Nitride with Hexagonal Wurtzite Structure

Creators

  • 1. College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China)
  • 2. School of Computer Science and Engineering, Beijing University of Aeronautics and Astronautics, Beijing 100083 (China)

Description

Shell model molecular dynamic simulation with interatomic pair potential is utilized to investigate the elastic and thermodynamic properties of gallium nitride with hexagonal wurtzite structure (w-GaN) at high pressure. The calculated elastic constants Cij at zero pressure and 300 K agree well with the experimental data and other calculated values. Meanwhile, the dependences of the relative volume V/V0, elastic constants Cij, entropy S, enthalpy H, and heat capacities CV and CP on pressure are successfully obtained. From the elastic constants obtained, we also calculate the shear modulus G, bulk modulus B, Young's modulus E, Poisson's ratio v, Debye temperature ominusD, and shear anisotropic factor Ashear on pressures

Availability note (English)

Available from http://dx.doi.org/10.1088/0253-6102/50/6/40

Additional details

Identifiers

DOI
10.1088/0253-6102/50/6/40;

Publishing Information

Journal Title
Communications in Theoretical Physics
Journal Volume
50
Journal Issue
6
Journal Page Range
p. 1443-1448
ISSN
0253-6102

INIS

Country of Publication
China
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
40081450
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Descriptors DEI
ANISOTROPY; COMPUTERIZED SIMULATION; DEBYE TEMPERATURE; ENTHALPY; ENTROPY; GALLIUM NITRIDES; HEXAGONAL LATTICES; INTERATOMIC FORCES; MOLECULAR DYNAMICS METHOD; POTENTIALS; PRESSURE DEPENDENCE; SHELL MODELS; SPECIFIC HEAT; TEMPERATURE DEPENDENCE; TEMPERATURE RANGE 0273-0400 K; YOUNG MODULUS
Descriptors DEC
CALCULATION METHODS; CRYSTAL LATTICES; CRYSTAL STRUCTURE; GALLIUM COMPOUNDS; MATHEMATICAL MODELS; MECHANICAL PROPERTIES; NITRIDES; NITROGEN COMPOUNDS; NUCLEAR MODELS; PHYSICAL PROPERTIES; PNICTIDES; SIMULATION; TEMPERATURE RANGE; THERMODYNAMIC PROPERTIES