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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title First Principles Calculations of the Stability and Physical Properties of Thermoelectric Materials
Author(s) , Kinga Niedziolka, Alexandre Berche, Patrick Hermet, Jean-Claude TÚdenac
On-Site Speaker (Planned)
Abstract Scope Adaptation of thermoelectric materials to industrial applications demands to design relatively complex materials. The search and optimization of these materials requires not only to have an in depth knowledge of their thermoelectric properties but also of other physical properties such as their mechanical and thermodynamical stability often linked to the presence of structural defects. Experimentally the study of these properties can often not be performed exhaustively and is sometimes difficult to tackle especially concerning the defects. This is where first principles calculations can be of a precious help especially in permitting to select better materials in silico before going to the synthesis. In this presentation we will illustrate the input of these calculations on three aspects of the design of a material: - the influence of defects/dopants on the thermoelectric properties, - the phase stability and best adapted synthesis routes, - the thermal properties and in particular the thermal conductivity
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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