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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Approaches to Materials for Energy Applications
Presentation Title Accelerated Discovery of Novel Low-thermal-conductivity Crystals by First-principles Data-driven Approach
Author(s) Isao Tanaka
On-Site Speaker (Planned) Isao Tanaka
Abstract Scope An approach called “virtual screening” uses a machine-learning technique to estimate the target property. After screening the whole library, verification process is required to examine the predictive power of the model. Models can be improved iteratively through Bayesian optimization process. The virtual screening is useful when real screening is not practical, i.e. when the production cost for the descriptors is too high to cover the whole library within the practical time. This is the same if one needs to explore too large space to cover exhaustively. Discovery of new low lattice-thermal-conductivity (LTC) crystals through the virtual screening technique will be shown as an example. We have established our own dataset of LTC computed by the first principles anharmonic force constant method as implemented in phonopy, an open source package for first principles phonon calculations. Candidates found by the virtual screening are validated by first principles LTC calculations.
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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