Melting curves and structural properties of tantalum from the modified-Z method
- College of Science, Wuhan University of Science and Technology, Wuhan 430065 (China)
- College of Physical Science and Technology, Sichuan University, Chengdu 610064 (China)
- National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang 621900 (China)
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.
- OSTI ID:
- 22493081
- Journal Information:
- Journal of Applied Physics, Vol. 118, Issue 23; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
Similar Records
SISGR: Atom chip microscopy: A novel probe for strongly correlated materials
Kimberlina 1.2 CCUS Geophysical Models and Synthetic Data Sets