Study of structural transition of nickel metal under temperature

ABSTRACT

A molecular dynamics (MD) simulation study has been performed to investigate the structural transition of nickel metal using Pak–Doyama potential. The local atomic structure was analyzed through the radial distribution function (RDF), coordination number distribution, simplex statistics and three-dimensional visualization. It was shown that the splitting of the second peak of RDF appears when the liquid transforms to amorphous solid. This feature originated from the transformation of simplexes from strongly to weakly distorted tetrahedron type. We found that the liquid state contains a significant number of nanocrystal nuclei which strongly depend on the temperature and MD time steps. Accordingly, the simulation shows that the crystallization originated from expanding of nanocrystal nucleation process. The thermodynamic properties are also estimated through the dependence of mean-squared displacement on the MD time steps.

KEYWORDS:

• MD simulation
• nickel
• nanocrystal nucleation
• liquid
• amorphous
• simplex

Disclosure statement

No potential conflict of interest was reported by the author.

Additional information

Funding

This research is funded by Vietnam National Foundation for Science and Technology Development (NAFOSTED) [grant number 103.05-2015.16].