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Epitaxial Free Energy and Stability under Epitaxial Strain

Author

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  • P. M. Marcus

    (IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598, USA)

Abstract

First-principles ground-state total-energy calculations show that tetragonal crystals generally have two structures at which the energy is a minimum, which are appropriately called tetragonal phases in equilibrium. The calculations also show that a small isotropic two-dimensional (epitaxial) strain in the basal plane of a tetragonal phase produces a first-order phase transition to another tetragonal phase, By defining and calculating a special free energy for the states produced by epitaxial strain, the stability limits of each phase and the occurrence of a first-order phase transition between them are clearly demonstrated. Epitaxially strained states and the epitaxial free energy are calculated for vanadium. The epitaxial free energy as a function of the epitaxial stress for these strained states is shown to be similar to free-energy curves calculated for other first-order phase transitions which have analytic descriptions.

Suggested Citation

  • P. M. Marcus, 1998. "Epitaxial Free Energy and Stability under Epitaxial Strain," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 5(05), pages 983-988.
    • Handle: RePEc:wsi:srlxxx:v:05:y:1998:i:05:n:s0218625x9800133x
    DOI: 10.1142/S0218625X9800133X
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