The theoretical investigation of the beta-crystobalite structure under the effect of electric field

HR Li and DH Ren and XL Cheng, COMPUTATIONAL MATERIALS SCIENCE, 96, 306-311 (2015).

DOI: 10.1016/j.commatsci.2014.09.041

In this paper, molecular dynamics simulations are carried out to study the melting process of the beta-crystobalite structure under the effect of various electric fields. The results reveal that the higher electric field contributes to the damage of the beta-crystobalite. Meanwhile, the applied electric field can affect the damage process of beta- crystobalite, especially the melting temperature. And the melting point reduces as the strength of the electric field is increased. It is also found that the time required for the collapse of the structure strongly depends on the electric field. In addition, the presence of external electric fields results in significant changes in the electronic structures. It can be seen that there are noticeable changes in the shape of the density of states (DOS) curves. (C) 2014 Elsevier B.V. All rights reserved.

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