ProgramMaster Logo
Conference Tools for 2024 TMS Annual Meeting & Exhibition
Register as a New User
Submit An Abstract
Propose A Symposium
Presenter/Author Tools
Organizer/Editor Tools
About this Abstract
Meeting 2024 TMS Annual Meeting & Exhibition
Symposium Simulations/Experiments Integration for Next Generation Hypersonic Materials
Presentation Title First-principles Calculations of Diffusion Coefficients in High-temperature Carbides
Author(s) Indiras Khatri, Raj Koju, Yuri Mishin
On-Site Speaker (Planned) Indiras Khatri
Abstract Scope We present a new methodology for first-principles calculations of point defects and diffusion in ultra-high temperature transition-metal carbides with the B1 (rock salt) structure, such as TaC and HfC. These carbides are potential candidates for hypersonic applications. The formation and binding energies of point defects and their clusters are calculated and used as input into a statistical model to predict equilibrium point-defect concentrations as a function of temperature and chemical composition. Jump barriers of point defects are computed and combined with kinetic models to predict diffusion coefficients of the metallic and carbon atoms by several mechanisms. The jump correlation factors required for the calculations are obtained by kinetic Monte Carlo simulations. In addition to self-diffusion, impurity diffusion coefficients of Hf atoms in TaC and Ta atoms in HfC are computed within a 5-frequency model. Possible extensions of the methodology to interdiffusion are discussed.
Proceedings Inclusion? Planned:
Keywords Ceramics, Modeling and Simulation, Computational Materials Science & Engineering


CALPHAD-based Thermal Conductivity Modeling Appended with Porosity Effects for Ultra-high Temperature Ceramics Suitable for Hypersonic Applications
Correlative Multiscale 3D Investigation of Damage in Angle-interlocked Ceramic Matrix Composites
Design and Rapid Solidification Analysis of Refractory Multi-principal Element Alloys
First-principles Calculations of Diffusion Coefficients in High-temperature Carbides
Foundational Molecular Dynamic Models and Experiments of SiC Oxidation for Materials Development in Extreme Environments
High-temperature Oxygen Plasma Experiments and Atomistic Simulations of Active Oxidation in Nanocrystalline SiC Woven Fibers
Mechanical and Structural Characterization of Ultra-fast Boriding Process on Refractory Metals
Mesoscale Thermomechanical Modeling of Woven Carbon Composites
Metal Di-boride (MB2 | M = Ti, Zr, Nb, Hf, Ta) Properties Above 3000 ˚C
Rapid Computational Design and Experimental Validation of Ductile High Entropy Alloys for Extreme Environments
Size Effect at High Temperature in Additive Metals

Questions about ProgramMaster? Contact