Accelerated computation of lattice thermal conductivity using neural network interatomic potentials

Phonon-engineered extreme thermal conductivity materials

(2021) Xin Qian et al.   NATURE MATERIALS

High Thermal Conductivity of Wurtzite Boron Arsenide Predicted by Including Four-Phonon Scattering with Machine Learning Potential

(2021) Zhichao Liu et al.   ACS Applied Materials & Interfaces

Thermal Conductivity of Silicate Liquid Determined by Machine Learning Potentials

(2021) Jie Deng et al.   GEOPHYSICAL RESEARCH LETTERS

High-temperature phonon transport properties of SnSe from machine-learning interatomic potential

(2021) Huan Liu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Neural network potential for studying the thermal conductivity of Sn

(2021) Lihong Han et al.   COMPUTATIONAL MATERIALS SCIENCE

a-TDEP: Temperature Dependent Effective Potential for Abinit – Lattice dynamic properties including anharmonicity

(2020) François Bottin et al.   COMPUTER PHYSICS COMMUNICATIONS

Inorganic thermoelectric materials: A review

(2020) Md. Nazibul Hasan et al.   INTERNATIONAL JOURNAL OF ENERGY RESEARCH

Crystallization of amorphous GeTe simulated by neural network potential addressing medium-range order

(2020) Dongheon Lee et al.   COMPUTATIONAL MATERIALS SCIENCE

Transferability of neural network potentials for varying stoichiometry: Phonons and thermal conductivity of MnxGey compounds

(2020) Claudia Mangold et al.   JOURNAL OF APPLIED PHYSICS

Combining phonon accuracy with high transferability in Gaussian approximation potential models

(2020) Janine George et al.   JOURNAL OF CHEMICAL PHYSICS

Review of current high-ZT thermoelectric materials

(2020) Jiangtao Wei et al.   JOURNAL OF MATERIALS SCIENCE

A deep neural network interatomic potential for studying thermal conductivity of β-Ga2O3

(2020) Ruiyang Li et al.   APPLIED PHYSICS LETTERS

Machine learning interatomic potential developed for molecular simulations on thermal properties of β-Ga2O3

(2020) Yuan-Bin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution

(2020) Bohayra Mortazavi et al.   COMPUTER PHYSICS COMMUNICATIONS

Rapid Prediction of Anisotropic Lattice Thermal Conductivity: Application to Layered Materials

(2019) Robert McKinney et al.   CHEMISTRY OF MATERIALS

SIMPLE-NN: An efficient package for training and executing neural-network interatomic potentials

(2019) Kyuhyun Lee et al.   COMPUTER PHYSICS COMMUNICATIONS

A scattering rate model for accelerated evaluation of lattice thermal conductivity bypassing anharmonic force constants

(2019) Han Xie et al.   JOURNAL OF APPLIED PHYSICS

Simulating lattice thermal conductivity in semiconducting materials using high-dimensional neural network potential

(2019) Emi MINAMITANI et al.   Applied Physics Express

Thermal conductivity of single-layer MoS2(1−x)Se2x alloys from molecular dynamics simulations with a machine-learning-based interatomic potential

(2019) Xiaokun Gu et al.   COMPUTATIONAL MATERIALS SCIENCE

Gaussian approximation potential for studying the thermal conductivity of silicene

(2019) Cunzhi Zhang et al.   JOURNAL OF APPLIED PHYSICS

Unusual high thermal conductivity in boron arsenide bulk crystals

(2018) Fei Tian et al.   SCIENCE

Computationally guided discovery of thermoelectric materials

(2017) Prashun Gorai et al.   Nature Reviews Materials

First principles calculation of lattice thermal conductivity of metals considering phonon-phonon and phonon-electron scattering

(2016) Yan Wang et al.   JOURNAL OF APPLIED PHYSICS

Moment Tensor Potentials: A Class of Systematically Improvable Interatomic Potentials

(2016) Alexander V. Shapeev   MULTISCALE MODELING & SIMULATION

Review of thermal conductivity in composites: Mechanisms, parameters and theory

(2016) N. Burger et al.   PROGRESS IN POLYMER SCIENCE

Anisotropic thermal conductivity in single crystal β-gallium oxide

(2015) Zhi Guo et al.   APPLIED PHYSICS LETTERS

Material descriptors for predicting thermoelectric performance

(2015) Jun Yan et al.   Energy & Environmental Science

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo et al.   PHYSICAL REVIEW B

Prediction of Low-Thermal-Conductivity Compounds with First-Principles Anharmonic Lattice-Dynamics Calculations and Bayesian Optimization

(2015) Atsuto Seko et al.   PHYSICAL REVIEW LETTERS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

ShengBTE: A solver of the Boltzmann transport equation for phonons

(2014) Wu Li et al.   COMPUTER PHYSICS COMMUNICATIONS

High-throughput computational screening of thermal conductivity, Debye temperature, and Grüneisen parameter using a quasiharmonic Debye model

(2014) Cormac Toher et al.   PHYSICAL REVIEW B

Lattice Anharmonicity and Thermal Conductivity from Compressive Sensing of First-Principles Calculations

(2014) Fei Zhou et al.   PHYSICAL REVIEW LETTERS

Gallium phosphide as a new material for anodically bonded atomic sensors

(2014) Nezih Dural et al.   APL Materials

Temperature dependent effective potential method for accurate free energy calculations of solids

(2013) Olle Hellman et al.   PHYSICAL REVIEW B

First-Principles Determination of Ultrahigh Thermal Conductivity of Boron Arsenide: A Competitor for Diamond?

(2013) L. Lindsay et al.   PHYSICAL REVIEW LETTERS

Thermal conductivity of diamond nanowires from first principles

(2012) Wu Li et al.   PHYSICAL REVIEW B

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Lattice dynamics of anharmonic solids from first principles

(2011) O. Hellman et al.   PHYSICAL REVIEW B

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS