skip to main content

Title: Melting curves and structural properties of tantalum from the modified-Z method

The melting curves and structural properties of tantalum (Ta) are investigated by molecular dynamics simulations combining with potential model developed by Ravelo et al. [Phys. Rev. B 88, 134101 (2013)]. Before calculations, five potentials are systematically compared with their abilities of producing reasonable compressional and equilibrium mechanical properties of Ta. We have improved the modified-Z method introduced by Wang et al. [J. Appl. Phys. 114, 163514 (2013)] by increasing the sizes in L{sub x} and L{sub y} of the rectangular parallelepiped box (L{sub x} = L{sub y} ≪ L{sub z}). The influences of size and aspect ratio of the simulation box to melting curves are also fully tested. The structural differences between solid and liquid are detected by number density and local-order parameters Q{sub 6}. Moreover, the atoms' diffusion with simulation time, defects, and vacancies formations in the sample are all studied by comparing situations in solid, solid-liquid coexistence, and liquid state.
Authors:
 [1] ;  [2] ;  [1] ; ;  [3] ;  [4]
  1. College of Science, Wuhan University of Science and Technology, Wuhan 430065 (China)
  2. (China)
  3. College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China)
  4. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China)
Publication Date:
OSTI Identifier:
22493081
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 118; Journal Issue: 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ASPECT RATIO; DEFECTS; DIAGRAMS; DIFFUSION; MECHANICAL PROPERTIES; MELTING; MOLECULAR DYNAMICS METHOD; ORDER PARAMETERS; SIMULATION; SOLIDS; TANTALUM; VACANCIES