Thermal transport and phase transitions of zirconia by on-the-fly machine-learned interatomic potentials

α−β phase transition of zirconium predicted by on-the-fly machine-learned force field

(2021) Peitao Liu et al.   Physical Review Materials

Prediction of the lattice thermal conductivity of zircon and the cubic and monoclinic phases of zirconia by molecular dynamics simulation

(2020) Leila Momenzadeh et al.   COMPUTATIONAL MATERIALS SCIENCE

On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

(2020) Jonathan Vandermause et al.   npj Computational Materials

Descriptors representing two- and three-body atomic distributions and their effects on the accuracy of machine-learned inter-atomic potentials

(2020) Ryosuke Jinnouchi et al.   JOURNAL OF CHEMICAL PHYSICS

Combining phonon accuracy with high transferability in Gaussian approximation potential models

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

On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations

(2020) Ryosuke Jinnouchi et al.   Journal of Physical Chemistry Letters

Machine-learned interatomic potentials by active learning: amorphous and liquid hafnium dioxide

(2020) Ganesh Sivaraman et al.   npj Computational Materials

Unified theory of thermal transport in crystals and glasses

(2019) Michele Simoncelli et al.   Nature Physics

Phase Transitions of Hybrid Perovskites Simulated by Machine-Learning Force Fields Trained on the Fly with Bayesian Inference

(2019) Ryosuke Jinnouchi et al.   PHYSICAL REVIEW LETTERS

Computational prediction of lattice thermal conductivity: A comparison of molecular dynamics and Boltzmann transport approaches

(2019) Marcello Puligheddu et al.   Physical Review Materials

Modeling heat transport in crystals and glasses from a unified lattice-dynamical approach

(2019) Leyla Isaeva et al.   Nature Communications

Forty years after the promise of «ceramic steel?»: Zirconia‐based composites with a metal‐like mechanical behavior

(2019) Jérôme Chevalier et al.   JOURNAL OF THE AMERICAN CERAMIC SOCIETY

A density functional theory parameterised neural network model of zirconia

(2018) Chen Wang et al.   MOLECULAR SIMULATION

Finite-temperature structure of the MAPbI3 perovskite: Comparing density functional approximations and force fields to experiment

(2018) Jonathan Lahnsteiner et al.   PHYSICAL REVIEW MATERIALS

Ab Initio Green-Kubo Approach for the Thermal Conductivity of Solids

(2017) Christian Carbogno et al.   PHYSICAL REVIEW LETTERS

Machine learning unifies the modeling of materials and molecules

(2017) Albert P. Bartók et al.   Science Advances

Accurate thermal conductivities from optimally short molecular dynamics simulations

(2017) Loris Ercole et al.   Scientific Reports

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Microscopic theory and quantum simulation of atomic heat transport

(2015) Aris Marcolongo et al.   Nature Physics

Force and heat current formulas for many-body potentials in molecular dynamics simulations with applications to thermal conductivity calculations

(2015) Zheyong Fan et al.   PHYSICAL REVIEW B

Molecular Dynamics with On-the-Fly Machine Learning of Quantum-Mechanical Forces

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

Ferroelastic switching of doped zirconia: Modeling and understanding from first principles

(2014) Christian Carbogno et al.   PHYSICAL REVIEW B

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

Comparison of molecular dynamics methods and interatomic potentials for calculating the thermal conductivity of silicon

(2012) P. C. Howell   JOURNAL OF CHEMICAL PHYSICS

Lattice thermal conductivity of semiconducting bulk materials: atomistic simulations

(2012) Yuping He et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces

(2008) John P. Perdew et al.   PHYSICAL REVIEW LETTERS

State of the art of zirconia for dental applications

(2007) I DENRY et al.   DENTAL MATERIALS