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Atomic self-diffusion anisotropy of HCP metals from first-principles calculations
- Source :
- Computational Materials Science. 128:236-242
- Publication Year :
- 2017
- Publisher :
- Elsevier BV, 2017.
-
Abstract
- A plane wave pseudo-potential method based on density functional theory is employed to calculate the migration energy barrier for the atomic self-diffusion in HCP metals including Mg, Zn, Ti, Zr, and Hf. The influences of some key factors (plane-wave cutoff energy, k-mesh, supercell size, and geometric optimization scheme) on the calculated migration energy barrier and its anisotropy are systematically investigated. We show that the supercell size affects heavily the migration energy barrier and its anisotropy for the metals with valence d electrons (Ti, Zr, and Hf) but not for the ones with only valence s metals (Mg). In general, the anisotropy of the migration energy barrier reduces with increasing size of the supercell especially for Ti, Zr, and Hf. The optimization of the shape and volume of the supercell matters for the migration energy barrier calculated with the small size supercell but not for that calculated with the large supercell. With the calculated migration energy barrier, the self-diffusion coefficients are evaluated based on the transition state theory and compared with other first-principles calculations and the experimental measurements.
- Subjects :
- Self-diffusion
Valence (chemistry)
General Computer Science
Condensed matter physics
Chemistry
Plane wave
General Physics and Astronomy
02 engineering and technology
General Chemistry
Electron
021001 nanoscience & nanotechnology
01 natural sciences
Atomic diffusion
Condensed Matter::Materials Science
Computational Mathematics
Transition state theory
Mechanics of Materials
0103 physical sciences
General Materials Science
Density functional theory
Atomic physics
010306 general physics
0210 nano-technology
Anisotropy
Subjects
Details
- ISSN :
- 09270256
- Volume :
- 128
- Database :
- OpenAIRE
- Journal :
- Computational Materials Science
- Accession number :
- edsair.doi...........fe3c5248c3d52095a4a1e25b5fc8218a