Unsupervised Calculation of Free Energy Barriers in Large Crystalline Systems

Unraveling the temperature dependence of the yield strength in single-crystal tungsten using atomistically-informed crystal plasticity calculations

(2016) David Cereceda et al.   INTERNATIONAL JOURNAL OF PLASTICITY

Collective Atomic Displacements during Complex Phase Boundary Migration in Solid-Solid Phase Transformations

(2016) Juliana Duncan et al.   PHYSICAL REVIEW LETTERS

The Modern Temperature-Accelerated Dynamics Approach

(2016) Richard J. Zamora et al.   Annual Review of Chemical and Biomolecular Engineering

Plastic anisotropy and dislocation trajectory in BCC metals

(2016) Lucile Dezerald et al.   Nature Communications

Fast, vacancy-free climb of prismatic dislocation loops in bcc metals

(2016) Thomas D. Swinburne et al.   Scientific Reports

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

(2015) Zhenwei Li et al.   PHYSICAL REVIEW LETTERS

Big Data of Materials Science: Critical Role of the Descriptor

(2015) Luca M. Ghiringhelli et al.   PHYSICAL REVIEW LETTERS

Formation of prismatic loops from C15 Laves phase interstitial clusters in body-centered cubic iron

(2015) Yongfeng Zhang et al.   SCRIPTA MATERIALIA

Free energy calculations from adaptive molecular dynamics simulations with adiabatic reweighting

(2014) Lingling Cao et al.   JOURNAL OF CHEMICAL PHYSICS

Stability of self-interstitial clusters with C15 Laves phase structure in iron

(2014) L. Dézerald et al.   JOURNAL OF NUCLEAR MATERIALS

Ab initiomodeling of the two-dimensional energy landscape of screw dislocations in bcc transition metals

(2014) L. Dezerald et al.   PHYSICAL REVIEW B

Interatomic potentials for modelling radiation defects and dislocations in tungsten

(2013) M-C Marinica et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Scalable kernel polynomial method for calculating transition rates

(2013) Chen Huang et al.   PHYSICAL REVIEW B

Theory and simulation of the diffusion of kinks on dislocations in bcc metals

(2013) T. D. Swinburne et al.   PHYSICAL REVIEW B

Free Energy Generalization of the Peierls Potential in Iron

(2013) M. R. Gilbert et al.   PHYSICAL REVIEW LETTERS

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Quantum effect on thermally activated glide of dislocations

(2012) Laurent Proville et al.   NATURE MATERIALS

Irradiation-Induced Formation of Nanocrystallites withC15Laves Phase Structure in bcc Iron

(2012) M.-C. Marinica et al.   PHYSICAL REVIEW LETTERS

Power-Law Creep from Discrete Dislocation Dynamics

(2012) Shyam M. Keralavarma et al.   PHYSICAL REVIEW LETTERS

Atomistic predictions of dislocation nucleation with transition state theory

(2011) L. D. Nguyen et al.   PHYSICAL REVIEW B

Edge dislocation mobilities in bcc Fe obtained by molecular dynamics

(2011) S. Queyreau et al.   PHYSICAL REVIEW B

Energy landscape of small clusters of self-interstitial dumbbells in iron

(2011) M.-C. Marinica et al.   PHYSICAL REVIEW B

Kinetic activation-relaxation technique

(2011) Laurent Karim Béland et al.   PHYSICAL REVIEW E

Exact rate calculations by trajectory parallelization and tilting

(2009) Eric Vanden-Eijnden et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initioup to the melting point: Anharmonicity and vacancies in aluminum

(2009) B. Grabowski et al.   PHYSICAL REVIEW B

Stress-dependent Peierls potential: Influence on kink-pair activation

(2009) David Rodney et al.   PHYSICAL REVIEW B

Adaptive biasing force method for scalar and vector free energy calculations

(2008) Eric Darve et al.   JOURNAL OF CHEMICAL PHYSICS

Kinetic activation-relaxation technique: An off-lattice self-learning kinetic Monte Carlo algorithm

(2008) Fedwa El-Mellouhi et al.   PHYSICAL REVIEW B

Effect of theα−γPhase Transition on the Stability of Dislocation Loops in bcc Iron

(2008) S. L. Dudarev et al.   PHYSICAL REVIEW LETTERS

Self-Trapped Interstitial-Type Defects in Iron

(2008) D. A. Terentyev et al.   PHYSICAL REVIEW LETTERS