|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||A Theoretical Study of Interfaces between Transition Metals and a-C:H
||Matous Mrovec, Srinivasan Rajagopalan, Davide Di Stefano, Christian Elsaesser
|On-Site Speaker (Planned)
Solid-solid interfaces can have a decisive impact on mechanical properties in advanced material systems. While interfaces between two crystalline phases have been studied extensively in the past, understanding of interfacial properties for systems composed of crystalline and amorphous phases is still limited. In this work, we have investigated the structure and energetics for a number of interfaces between a transition metal (Ti, Fe) substrate and a thin a-C:H film using atomistic simulations. Both first principles calculations based on density functional theory (DFT) and semi-empirical tight-binding and bond-order approaches have been employed. The former are highly reliable but limited to small systems, the latter enable to sample a broader range of configurations and system sizes while still providing physically correct description of chemical bonding. We analyzed the influence of substrate chemistry and a-C:H film properties (density, sp3/sp2 ratio) on the thermodynamical stability of interfaces and cohesive behavior under external loading.
||Definite: None Selected