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A comparison of the fcc(111) and (100) crystal-melt interfaces by molecular dynamics simulation

✍ Scribed by Jeremy Q. Broughton; Farid F. Abraham

Publisher: Elsevier Science
Year: 1980
Tongue: English
Weight: 327 KB
Volume: 71
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(80)80202-8

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✦ Synopsis

The molecular dynamics nmulatxm technique 1s employed to study the fee (100) and ( 111) crystal-melt mterfaces of a s) stem of Lennard-Jones atoms near the triple--pomt. A comparison of the stiucture and thermodynamics of the two mterfaces results in a simple picture concernmg the role of crystal onentatron on the structure of the hquld neghboring the crystal face.

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The structural and dynamical properties of water next to the Pt( 111) and Pt( 100) surfaces were investigated using molecular dynamics simulations. At 300 K, the water layer adjacent to the surface displays solid-like properties. The adsorption sites for the water molecules are determined by the loc