| About this Abstract |
| Meeting |
MS&T23: Materials Science & Technology
|
| Symposium
|
Ceramics and Glasses Modeling by Simulations and Machine Learning
|
| Presentation Title |
First-Principles Modeling of Thermodynamics and Kinetics of Thin-Film Tungsten Carbides |
| Author(s) |
Jiayang Wang, Alexander Sredenschek, David Sanchez, Da Zhou, Mauricio Terrones, Susan Sinnott |
| On-Site Speaker (Planned) |
Jiayang Wang |
| Abstract Scope |
Tungsten carbides (WxC), within the family of transition metal carbides (TMCs), are known for their outstanding refractory and chemical properties, are receiving attention in ultra-thin limits. Using the density functional theory, we determined the thermal equations of states and Gibbs formation energies of multiple thin-film WxC phases and predicted their thermodynamics stabilities. Experimental observation indicates that the phase of WxC that formed was influenced by the substrate (Cu or Ga) in the chemical vapor deposition, allowing for the synthesis of meta-stable phases of W2C. Ab initio molecular dynamics simulations were performed to (1) determine the diffusivity of elemental tungsten in different substrates, and (2) obtain atomic trajectories of the chemical reaction procedure to explain the kinetics associated with the synthesis of meta-stable phase. |