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Abstract

As a refractory metal, molybdenum plays a crucial role in alloys for special-purpose applications; it is therefore imperative to gain insight into solid-solid transformation processes between different phases in this element and its composites. In this study, we investigate atomic behavior at interfaces between different crystalline structures of molybdenum. We model the dynamics of the system using adaptive kinetic Monte Carlo simulations, the benefits of which include its ability to find atomistic processes by itself and to identify concerted movements of groups of atoms. We present results for the interface between the complex A15 and the cubic bcc phases, showing how it evolves when subjected to a range of different temperatures. Furthermore, the energetics and stability of the nascent interface structures are investigated using a variety of computational methods ranging from density functional theory to bond-order and empirical potential simulations.