A reactive force-field for Zirconium and Hafnium Di-Boride

Add time:07/27/2019    Source:sciencedirect.com

Zirconium and Hafnium Di-Boride are the two major material systems that are of critical importance for applications in ultra-high temperature environments where both oxidation and mechanical damage mechanisms (such as creep) are operative. Atomistic simulations of these materials at finite temperatures have been hampered due to the unavailability of inter-atomic potentials for the involved elements. In this paper, we present the development of interatomic potentials for both ZrB2 and HfB2 within the ReaxFF framework—thus enabling modeling of chemical reactions. The parameters of the reactive force field are derived by fitting to detailed quantum mechanical simulations of ZrB2 and HfB2 clusters and crystal structures.

We also recommend Trading Suppliers and Manufacturers of HAFNIUM BORIDE (cas 12007-23-7). Pls Click Website Link as below: cas 12007-23-7 suppliers

Prev:Anti-oxidation and ablation properties of carbon/carbon composites infiltrated by HAFNIUM BORIDE (cas 12007-23-7)
Next:Phase stability and mechanical properties of HAFNIUM BORIDE (cas 12007-23-7)s: A first-principles study)