Belonoshko A B, Skorodumova N V, Rosengren A, Ahuja R, Johansson B, Burakovsky L, Preston D L
Applied Materials Physics, Department of Material Science and Engineering, The Royal Institute of Technology, Stockholm, Sweden.
Phys Rev Lett. 2005 May 20;94(19):195701. doi: 10.1103/PhysRevLett.94.195701. Epub 2005 May 16.
The melting curve of MgSiO(3) perovskite has been determined by means of ab initio molecular dynamics complemented by effective pair potentials, and a new phenomenological model of melting. Using first principles ground state calculations, we find that the MgSiO(3) perovskite phase transforms into post perovskite at pressures above 100 GPa, in agreement with recent theoretical and experimental studies. We find that the melting curve of MgSiO(3), being very steep at pressures below 60 GPa, rapidly flattens on increasing pressure. The experimental controversy on the melting of the MgSiO(3) perovskite at high pressures is resolved, confirming the data by Zerr and Boehler.
通过采用有效对势补充的从头算分子动力学以及一种新的熔化唯象模型，确定了硅酸镁钙钛矿的熔化曲线。利用第一性原理基态计算，我们发现硅酸镁钙钛矿相在压力高于100吉帕时转变为后钙钛矿，这与最近的理论和实验研究一致。我们发现，硅酸镁钙钛矿的熔化曲线在压力低于60吉帕时非常陡峭，随着压力增加迅速变平。高压下硅酸镁钙钛矿熔化的实验争议得到解决，证实了泽尔和伯勒的数据。
