Issues in the ab-initio assessment of hcp transition metals self-diffusion

Electronic structure techniques, as embodied in the SIESTA code, are presently used for assessing self-diffusion in the hcp transition metals Zr and Ti. Several issues pertaining to this apparently hard case and not routinely found in the literature, are touched upon, a partial list including: (i) t...

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Bibliographic Details
Published in:Physica. B, Condensed matter Condensed matter, 2012-08, Vol.407 (16), p.3298-3300
Main Authors: Pasianot, R.C., Pérez, R.A.
Format: Article
Language:English
Subjects:
Ab-initio
Assessments
Close packed lattices
Condensed matter
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Diffusion
Electron states
Energy of formation
Entropy
Exact sciences and technology
Hcp metals
Hexagonal cells
Lists
Methods of electronic structure calculations
Physics
Thermal properties of condensed matter
Thermal properties of crystalline solids
Thermodynamic properties
Transition metals
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Summary:Electronic structure techniques, as embodied in the SIESTA code, are presently used for assessing self-diffusion in the hcp transition metals Zr and Ti. Several issues pertaining to this apparently hard case and not routinely found in the literature, are touched upon, a partial list including: (i) the suitability of available pseudopotentials, (ii) the need to employ fine space grids for the numerical integrations, (iii) the need of a rather large basis set, (iv) the reliability of the simulation cell size and boundary conditions, etc. All of which affect the precision of the magnitudes to be evaluated, namely, in the framework of transition state theory and assuming a standard vacancy mechanism, formation energy and entropy, migration energies, and attempt frequencies.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2011.12.092