T Zykova-Timan et al 2009 J. Phys.: Condens. Matter 21 464102 doi:10.1088/0953-8984/21/46/464102
Computer simulation studies of finite-size broadening of solid–liquid interfaces: from hard spheres to nickel
T Zykova-Timan1, R E Rozas2, J Horbach2 and K Binder1
Show affiliationsUsing molecular dynamics (MD) and Monte Carlo (MC) simulations interfacial properties of crystal–fluid interfaces are investigated for the hard sphere system and the one-component metallic system Ni (the latter modeled by a potential of the embedded atom type). Different local order parameters are considered to obtain order parameter profiles for systems where the crystal phase is in coexistence with the fluid phase, separated by interfaces with (100) orientation of the crystal. From these profiles, the mean-squared interfacial width w2 is extracted as a function of system size. We rationalize the prediction of capillary wave theory that w2 diverges logarithmically with the lateral size of the system. We show that one can estimate the interfacial stiffness 
from the interfacial broadening, obtaining 
for hard spheres and 
for Ni.
- PACS
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68.08.De Liquid-solid interface structure: measurements and simulations
- Subjects
- Dates
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Issue 46 (18 November 2009)
Received 22 April 2009, in final form 13 May 2009
Published 27 October 2009
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Computer simulation studies of finite-size broadening of solid–liquid interfaces: from hard spheres to nickel
T Zykova-Timan et al 2009 J. Phys.: Condens. Matter 21 464102
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