System-size effects in the molecular-dynamics simulation of metallic crystallization

A molecular-dynamics calculation of the liquid to crystal transition for a system of Na atoms is performed for different system sizes. Then the system-size effects on the metallic supercooled-liquid to crystal transitions at constant pressure are demonstrated. It appears that the system-size effect...

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Bibliographic Details
Published in:Physics letters. A 1994-09, Vol.192 (5), p.374-378
Main Authors: Tsay, Shiow-Fon, Liu, C.F.
Format: Article
Language:English
Subjects:
Applied sciences
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Equations of state, phase equilibria, and phase transitions
Exact sciences and technology
Materials science
Metals. Metallurgy
Methods of crystal growth
physics of crystal growth
Physics
Solid-liquid transitions
Specific phase transitions
Theory and models of crystal growth
physics of crystal growth, crystal morphology and orientation
Theory and models of film growth
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Summary:A molecular-dynamics calculation of the liquid to crystal transition for a system of Na atoms is performed for different system sizes. Then the system-size effects on the metallic supercooled-liquid to crystal transitions at constant pressure are demonstrated. It appears that the system-size effect on the time of formation of critically sized nuclei and crystal growth decreases rapidly as the number of atoms used, n, increases and becomes negligible as n approaches 3500 in a realistic constant-pressure simulation. It also turns out that the system size has little effect on the basic nature of the supercooled-liquid to crystal transition.
ISSN:0375-9601
1873-2429
DOI:10.1016/0375-9601(94)90222-4