Structure stabilities and mono-vacancy properties of BCC transition metals by MAEAM potentials

The structure stabilities and the mono-vacancy properties of the body-centered cubic transition metals were studied by the molecular static or molecular dynamic method on the basis of the improved ones of the modified analytic embedded atom method potentials. First, the molecular static method was a...

Full description

Saved in:
Bibliographic Details
Published in:Applied physics. A, Materials science & processing Materials science & processing, 2020-11, Vol.126 (11), Article 901
Main Authors: Jong, Gwang-Byol, Jin, Hak-Son, Song, Pom
Format: Article
Language:English
Subjects:
Applied physics
BCC metals
Characterization and Evaluation of Materials
Chromium
Condensed Matter Physics
Embedded atom method
FCC metals
Iron
Machines
Manufacturing
Materials science
Molecular dynamics
Molybdenum
Nanotechnology
Niobium
Optical and Electronic Materials
Physics
Physics and Astronomy
Processes
Properties (attributes)
Surfaces and Interfaces
Thin Films
Transition metals
Tungsten
Vacancies
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:The structure stabilities and the mono-vacancy properties of the body-centered cubic transition metals were studied by the molecular static or molecular dynamic method on the basis of the improved ones of the modified analytic embedded atom method potentials. First, the molecular static method was applied to calculate the cohesive energies for the several possible structures under the assumption of the constant volume and to study the structure energies as functions of the volume, the formation and migration energies of the mono-vacancies for the body-centered cubic transition metals, Cr, Fe, Mo, Nb, Ta, V and W. Second, we derived the formulae to calculate the forces acting on the atoms on the basis of the modified analytic embedded atom potential form for the body-centered cubic and the face-centered cubic metals. These formulae were applied to simulate the structure stabilities and the mono-vacancy relaxation properties for the body-centered cubic transition metals by the molecular dynamic method. The molecular static and the molecular dynamic simulation results are in good agreement with the experimental data and the precedent results. Thus, it can be seen that the improved potential models and the formulae are effective for the researches on the properties of the body-centered cubic transition metals.
ISSN:0947-8396
1432-0630
DOI:10.1007/s00339-020-04079-z