Understanding the thermal properties of amorphous solids using machine-learning-based interatomic potentials

The transport and thermal properties of glassy LiPO3/crystalline Al2O3 (ZrO2) composite electrolytes

(2017) S. V. Pershina et al.   IONICS

Atomistic Simulations of the Crystallization and Aging of GeTe Nanowires

(2017) S. Gabardi et al.   Journal of Physical Chemistry C

Comparison of the Green–Kubo and homogeneous non-equilibrium molecular dynamics methods for calculating thermal conductivity

(2017) B Dongre et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Computer science: Data analysis meets quantum physics

(2017) Steven Schramm   NATURE

Machine learning: Calculating disease

(2017) Neil Savage   NATURE

Mastering the game of Go without human knowledge

(2017) David Silver et al.   NATURE

A communal catalogue reveals Earth’s multiscale microbial diversity

(2017) Luke R. Thompson et al.   NATURE

Quantum machine learning

(2017) Jacob Biamonte et al.   NATURE

Optimal atomic structure of amorphous silicon obtained from density functional theory calculations

(2017) Andreas Pedersen et al.   NEW JOURNAL OF PHYSICS

Atomic structure of Mg-based metallic glasses from molecular dynamics and neutron diffraction

(2017) Anastasia Gulenko et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hybrid carbon based nanomaterials for electrochemical detection of biomolecules

(2017) Tomi Laurila et al.   PROGRESS IN MATERIALS SCIENCE

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Grüneisen parameters and thermal conductivity in the phase change compound GeTe

(2017) Emanuele Bosoni et al.   Journal of Computational Electronics

A materials perspective on Li-ion batteries at extreme temperatures

(2017) Marco-Tulio F. Rodrigues et al.   Nature Energy

High thermal conductivity in electrostatically engineered amorphous polymers

(2017) Apoorv Shanker et al.   Science Advances

A universal strategy for the creation of machine learning-based atomistic force fields

(2017) Tran Doan Huan et al.   npj Computational Materials

Perspective: Machine learning potentials for atomistic simulations

(2016) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

How van der Waals interactions determine the unique properties of water

(2016) Tobias Morawietz et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermal transport in amorphous materials: a review

(2016) Matthew C Wingert et al.   SEMICONDUCTOR SCIENCE AND TECHNOLOGY

Vibrational mean free paths and thermal conductivity of amorphous silicon from non-equilibrium molecular dynamics simulations

(2016) K. Sääskilahti et al.   AIP Advances

Organic thermoelectric materials for energy harvesting and temperature control

(2016) Boris Russ et al.   Nature Reviews Materials

Effect of the Thermal Conductivity on Resistive Switching in GeTe and Ge2Sb2Te5 Nanowires

(2015) Sungjin Park et al.   ACS Applied Materials & Interfaces

First-Principles Study on the Thermal Stability of LiNiO2 Materials Coated by Amorphous Al2O3 with Atomic Layer Thickness

(2015) Joonhee Kang et al.   ACS Applied Materials & Interfaces

Microscopic Complexity in Phase-Change Materials and its Role for Applications

(2015) Volker L. Deringer et al.   ADVANCED FUNCTIONAL MATERIALS

On the DFT Ground State of Crystalline Bromine and Iodine

(2015) Janine George et al.   CHEMPHYSCHEM

On force fields for molecular dynamics simulations of crystalline silica

(2015) Benjamin J. Cowen et al.   COMPUTATIONAL MATERIALS SCIENCE

Machine learning for quantum mechanics in a nutshell

(2015) Matthias Rupp   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Electron-phonon interaction and thermal boundary resistance at the crystal-amorphous interface of the phase change compound GeTe

(2015) Davide Campi et al.   JOURNAL OF APPLIED PHYSICS

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

(2015) A.P. Thompson et al.   JOURNAL OF COMPUTATIONAL PHYSICS

Li-ion battery materials: present and future

(2015) Naoki Nitta et al.   Materials Today

Density-functional theory guided advances in phase-change materials and memories

(2015) Wei Zhang et al.   MRS BULLETIN

Artificial intelligence called in to tackle LHC data deluge

(2015) Davide Castelvecchi   NATURE

Better thermoelectrics through glass-like crystals

(2015) Matt Beekman et al.   NATURE MATERIALS

Microscopic origin of resistance drift in the amorphous state of the phase-change compound GeTe

(2015) S. Gabardi et al.   PHYSICAL REVIEW B

Distributions of phonon lifetimes in Brillouin zones

(2015) Atsushi Togo 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

Machine learning: Trends, perspectives, and prospects

(2015) M. I. Jordan et al.   SCIENCE

Bonding Nature of Local Structural Motifs in Amorphous GeTe

(2014) Volker L. Deringer et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Next generation interatomic potentials for condensed systems

(2014) Christopher Michael Handley et al.   EUROPEAN PHYSICAL JOURNAL B

Nanothermal characterization of amorphous and crystalline phases in chalcogenide thin films with scanning thermal microscopy

(2014) J. L. Bosse et al.   JOURNAL OF APPLIED PHYSICS

Dynamical Heterogeneity in the Supercooled Liquid State of the Phase Change Material GeTe

(2014) Gabriele C. Sosso et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accuracy and transferability of Gaussian approximation potential models for tungsten

(2014) Wojciech J. Szlachta et al.   PHYSICAL REVIEW B

Suppression of tunneling two-level systems in ultrastable glasses of indomethacin

(2014) T. Perez-Castaneda et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Impact of vacancy ordering on thermal transport in crystalline phase-change materials

(2014) K S Siegert et al.   REPORTS ON PROGRESS IN PHYSICS

Nanoscale thermal transport. II. 2003–2012

(2014) David G. Cahill et al.   Applied Physics Reviews

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

(2013) Gabriele C. Sosso et al.   Journal of Physical Chemistry Letters

Effect of nitrogen doping on the thermal conductivity of GeTe thin films

(2013) Roberto Fallica et al.   Physica Status Solidi-Rapid Research Letters

Machine-learning approach for one- and two-body corrections to density functional theory: Applications to molecular and condensed water

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

On representing chemical environments

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

Phonon Lifetime Investigation of Anharmonicity and Thermal Conductivity ofUO2by Neutron Scattering and Theory

(2013) Judy W. L. Pang et al.   PHYSICAL REVIEW LETTERS

Review on phase change materials (PCMs) for cold thermal energy storage applications

(2012) E. Oró et al.   APPLIED ENERGY

Electrical and heat conduction mechanisms of GeTe alloy for phase change memory application

(2012) Rui Lan et al.   JOURNAL OF APPLIED PHYSICS

Fast transformers

(2012) Matthias Wuttig et al.   NATURE MATERIALS

Amorphous structures of Ge/Sb/Te alloys: Density functional simulations

(2012) J. Akola et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Thermal transport in phase-change materials from atomistic simulations

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

(2012) Matthias Rupp et al.   PHYSICAL REVIEW LETTERS

The Local Structure of Amorphous Silicon

(2012) M. M. J. Treacy et al.   SCIENCE

Thermal Transport in Nanoporous Silicon: Interplay between Disorder at Mesoscopic and Atomic Scales

(2011) Yuping He et al.   ACS Nano

Phase-Change Materials: Vibrational Softening upon Crystallization and Its Impact on Thermal Properties

(2011) Toshiyuki Matsunaga et al.   ADVANCED FUNCTIONAL MATERIALS

Heat transport in amorphous silicon: Interplay between morphology and disorder

(2011) Yuping He et al.   APPLIED PHYSICS LETTERS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Silica molecular dynamic force fields—A practical assessment

(2011) Thomas F. Soules et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

Ab initiorandom structure searching

(2011) Chris J Pickard et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Thermal properties of graphene and nanostructured carbon materials

(2011) Alexander A. Balandin   NATURE MATERIALS

Support vector machine regression (LS-SVM)—an alternative to artificial neural networks (ANNs) for the analysis of quantum chemistry data?

(2011) Roman M. Balabin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases

(2011) D. Şopu et al.   PHYSICAL REVIEW B

Raman spectra of cubic and amorphous Ge2Sb2Te5from first principles

(2011) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Polymorphism in phase-change materials: melt-quenched and as-deposited amorphous structures in Ge2Sb2Te5from density functional calculations

(2011) J. Akola et al.   PHYSICAL REVIEW B

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Viscosity and thermal expansion of rare earth containing soda–lime–silicate glass

(2010) Wang Mi-tang et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Temperature Dependence of the Thermal Conductivity of Thin Silicon Nanowires

(2010) Davide Donadio et al.   NANO LETTERS

Time to automate identification

(2010) Norman MacLeod et al.   NATURE

Signature of Tetrahedral Ge in the Raman Spectrum of Amorphous Phase-Change Materials

(2010) Riccardo Mazzarello et al.   PHYSICAL REVIEW LETTERS

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

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

Thermal conductivities and phase transition temperatures of various phase-change materials measured by the 3ω method

(2009) W. P. Risk et al.   APPLIED PHYSICS LETTERS

Phase Change Materials and Their Application to Nonvolatile Memories

(2009) Simone Raoux et al.   CHEMICAL REVIEWS

Thermal and Electrical Characterization of Materials for Phase-Change Memory Cells†

(2009) Roberto Fallica et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

CUR matrix decompositions for improved data analysis

(2009) Michael W. Mahoney et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

A review of materials, heat transfer and phase change problem formulation for latent heat thermal energy storage systems (LHTESS)

(2009) Francis Agyenim et al.   RENEWABLE & SUSTAINABLE ENERGY REVIEWS

Thermal conductivity and specific heat of bulk amorphous chalcogenides Ge20Te80−xSex (x=0,1,2,8)

(2008) Sheng-Nan Zhang et al.   JOURNAL OF NON-CRYSTALLINE SOLIDS

A map for phase-change materials

(2008) Dominic Lencer et al.   NATURE MATERIALS

Describing bond-breaking processes by reactive potentials: Importance of an environment-dependent interaction range

(2008) Lars Pastewka et al.   PHYSICAL REVIEW B