Ab initio study of the conductivities of B2 FeSi under core-mantle boundary conditions

Abstract

While the ultralow velocity zones (ULVZs) may hold key information about deep earth dynamics, their elusive state and origin remain as an enigma. Recently, high pressure experiments indicate that ULVZs may form from the B2 FeSi phase crystallized from the outer core containing H and Si. The possibility and impact of the B2 FeSi at the core mantle boundary (CMB) awaits further exploration. The conductivity of the B2 phase can be used to understand its role in deep mantle dynamics and also served as a test for its existence at the CMB. By using first-principles molecular dynamics and Kubo-Greenwood formula, we calculated the thermal and electrical conductivities of B2 FexSi1-x at 135 GPa up to 4,500 K. Our results show that at the CMB conditions, the thermal and electrical conductivities of B2 FeSi are significantly higher than other lower mantle minerals and the core. This would lead to a thermal anomaly region at the CMB, promote the core dynamo and enhance the cooling of the core if the ULVZs are dominated by B2 phase.