Vitrification and nanocrystallization of pure liquid Ni studied using molecular-dynamics simulation.
Published version
Peer-reviewed
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Repository DOI
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
1089-7690
Volume Title
151
Publisher
AIP Publishing
Publisher DOI
Rights
Publisher's own licence
Sponsorship
European Research Council (695487)