Modeling the melting of multicomponent systems: the case of MgSiO3 perovskite under lower mantle conditions.

ABSTRACT: Knowledge of the melting properties of materials, especially at extreme pressure conditions, represents a long-standing scientific challenge. For instance, there is currently considerable uncertainty over the melting temperatures of the high-pressure mantle mineral, bridgmanite (MgSiO3-perovskite), with current estimates of the melting T at the base of the mantle ranging from 4800 K to 8000 K. The difficulty with experimentally measuring high pressure melting temperatures has motivated the use of ab initio methods, however, melting is a complex multi-scale phenomenon and the timescale for melting can be prohibitively long. Here we show that a combination of empirical and ab-initio molecular dynamics calculations can be used to successfully predict the melting point of multicomponent system

SUBMITTER: Di Paola C 

PROVIDER: S-EPMC4956746 | biostudies-literature | 2016 Jul

REPOSITORIES: biostudies-literature