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Updated: Jun 5, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Surface tension and energy in multivariant martensitic transformations: phase-field theory, simulations, and model of
Valery I Levitas1, Mahdi Javanbakht
1Iowa State University, Department of Mechanical Engineering, Ames, Iowa 50011, USA.
Abstract:
The Ginzburg-Landau theory for multivariant martensitic phase transformations is advanced in three directions: the potential is developed that introduces the surface tension at interfaces; a mixed term in gradient energy is introduced to control the martensite-martensite interface energy independent of that for austenite-martensite; and a noncontradictory expression for variable surface energy is suggested. The problems of surface-induced pretransformation, barrierless multivariant nucleation, and the growth of an embryo in a nanosize sample are solved to elucidate the effect of the above contributions. The obtained results represent an advanced model for coherent interface.
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