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American Physical Society, Physical review B, 10(79)

DOI: 10.1103/physrevb.79.104109

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Pressure-induced structural phase transitions in a two-dimensional system

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This paper is available in a repository.

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Abstract

We have performed molecular-dynamics simulation to analyze structural phase transitions in a two-dimensional system using a model which has been proposed to study pressure-induced martensitic transformation in iron. At low temperatures, the square↔hexagonal phase transition was observed at P∗=5.4(1) and the reverse transition occurred only by application of tension on the system. At a temperature near the melting point, the hexagonal phase was reached at P∗=3.1(1) and it went back to square symmetry at P∗=1.9(1) showing hysteresis. The activation energy for this transition was evaluated using the nudged elastic band method. Our work permitted to detail the mechanism of square↔hexagonal transformations, contributing for a better understanding about the dynamics of self-organization phenomenon.