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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Energy Landscape of Point Defects in Body-centered-cubic Metals
Author(s) Mihai-Cosmin Marinica
On-Site Speaker (Planned) Mihai-Cosmin Marinica
Abstract Scope Progress in future energy systems depends critically on our ability to design new materials with adequate properties under extreme conditions. This study aims at improving our understanding of the free energy landscape of point defects in body-centered-cubic metals up to the melting temperature by resorting to atomistic simulations based on electronic structure calculations. The phase space is sampled using adaptive molecular dynamics methods and ab initio atomic forces. Moreover, taking advantage of versatility of adaptive free energy methods we combine the ab-initio force field with interatomic machine learning based interactions. The present approach merging ab initio – free energy – machine learning methods, can provide quantities such as formation free energies or diffusion transition rates as key input parameter for any subsequent multi-scale simulation. In the case of tungsten, candidate material for first wall and divertor components of future fusion reactors, our results will be directly compared with the experiment.
Proceedings Inclusion? Undecided


Ab Initio Calculations of Carrier Radiative Lifetimes
Accelerated Discovery of Novel Low-thermal-conductivity Crystals by First-principles Data-driven Approach
Design of Heteroepitaxialy Grown Quantum Dots Under External Force Fields
Different Aspects of Disorder in Materials for Energy Conversion Studied by the KKR-CPA Calculation
Energy Landscape of Point Defects in Body-centered-cubic Metals
First Principles Calculations of the Stability and Physical Properties of Thermoelectric Materials
Monte Carlo Modeling of Phonon Transport in Nanostructures
Optimizing Materials for Solar Energy Conversion: In Search for Descriptors
Structure Prediction in Novel Energy Materials Design
Systematic Search for Lithium Ion Conducting Compounds by Screening of Compositions Combined with Atomistic Simulation
Tuning Thermal Conductivity of Metal-Organic–Frameworks
Visual Search Strategies for Thermoelectrics

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