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Simulating solid state phase transitions with the roots of transformation matrices

Simulating solid state phase transitions with the roots of transformation matrices

Journal of Physics. Condensed Matter 21(24): 245404

We have studied the pressure induced B1-B2 phase transition within the Buerger mechanism. A transition path was generated using roots of the transition matrix between the B1 and the B2 structure. The enthalpies of activation [Formula: see text] were obtained for this path for the typical examples of NaCl and of CaO from first principle calculations. The results were compared to [Formula: see text]-values for optimized transition paths either reported in the literature or obtained from our own test calculations. They were very similar to the values obtained from the matrix root method. The latter method is, however, computationally very efficient because no optimization procedure of the transition path is necessary.

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Accession: 055783640

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PMID: 21693946

DOI: 10.1088/0953-8984/21/24/245404

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