Two-mode Ginzburg-Landau theory of crystalline anisotropy for fcc-liquid interfaces

Wu, Kuo-An; Lin, Shang-Chun; Karma, Alain

doi:10.1103/physrevb.93.054114

Two-mode Ginzburg-Landau theory of crystalline anisotropy for fcc-liquid interfaces

Journal Article · Tue Feb 23 23:00:00 EST 2016 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.93.054114· OSTI ID:1906129

Wu, Kuo-An ^[1]; Lin, Shang-Chun ^[2]; Karma, Alain ^[3]

National Tsing Hua University, Hsinchu (Taiwan); Northeastern University
National Tsing Hua University, Hsinchu (Taiwan)
Northeastern University, Boston, MA (United States)

Here we develop a Ginzburg-Landau (GL) theory for fcc crystal-melt systems at equilibrium by employing two sets of order parameters that correspond to amplitudes of density waves of principal reciprocal lattice vectors and amplitudes of density waves of a second set of reciprocal lattice vectors. The choice of the second set of reciprocal lattice vectors is constrained by the condition that this set must form closed triangles with the principal reciprocal lattice vectors in reciprocal space to make the fcc-liquid transition first order. The capillary anisotropy of fcc-liquid interfaces is investigated by GL theory with amplitudes of $$\langle$$111$$\rangle$$ and $$\langle$$200$$\rangle$$ density waves. Furthermore, we explore the dependence of the anisotropy of the excess free energy of the solid-liquid interface on density waves of higher-order reciprocal lattice vectors such as $$\langle$$311$$\rangle$$ by extending the two-mode GL theory with an additional mode. The anisotropy calculated using GL theory with input parameters from molecular dynamics (MD) simulations for fcc Ni is compared to that measured in MD simulations.

View Accepted Manuscript (DOE)

Research Organization:: Northeastern University, Boston, MA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Council of Taiwan

Grant/Contract Number:: FG02-07ER46400

OSTI ID:: 1906129

Alternate ID(s):: OSTI ID: 1239431

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 5 Vol. 93; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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