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Vitrification and nanocrystallization of pure liquid Ni studied using molecular-dynamics simulation.

Published version
Peer-reviewed

Type

Article

Change log

Authors

Louzguine-Luzgin, DV 
Miyama, M 
Nishio, K 
Tsarkov, AA 
Greer, AL 

Abstract

Structural variation, vitrification, and crystallization processes in liquid nickel are simulated on continuous cooling and isothermal holding using a classical molecular-dynamics computer simulation procedure with an embedded-atom method potential at constant pressure. Structural changes are monitored with direct structure observation in the simulation cells, as well as by pair distribution and radial distribution functions created using the atomic coordinates. A cluster analysis is also performed. The crystallization kinetics is analyzed under isothermal conditions by monitoring density and energy variation as a function of time. As a result, a time-temperature-transformation diagram can be constructed over a wide temperature range.

Description

Keywords

34 Chemical Sciences, 3407 Theoretical and Computational Chemistry

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

151

Publisher

AIP Publishing

Rights

Publisher's own licence
Sponsorship
European Research Council (695487)