Neural network atomic potential to investigate the dislocation dynamics in bcc iron

Prediction of electronic structure in atomistic model using artificial neural network

(2019) Y. Umeno et al.   COMPUTATIONAL MATERIALS SCIENCE

Achieving DFT accuracy with a machine-learning interatomic potential: Thermomechanics and defects in bcc ferromagnetic iron

(2018) Daniele Dragoni et al.   PHYSICAL REVIEW MATERIALS

The structural and compositional factors that control the Li-ion conductivity in LiPON electrolytes

(2018) Valentina Lacivita et al.   CHEMISTRY OF MATERIALS

{110} planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials

(2018) Johannes J. Möller et al.   PHYSICAL REVIEW MATERIALS

Quantum effects on dislocation motion from ring-polymer molecular dynamics

(2018) Rodrigo Freitas et al.   npj Computational Materials

Screw dislocation structure and mobility in body centered cubic Fe predicted by a Gaussian Approximation Potential

(2018) Francesco Maresca et al.   npj Computational Materials

Geometries of edge and mixed dislocations in bcc Fe from first-principles calculations

(2018) Michael R. Fellinger et al.   PHYSICAL REVIEW MATERIALS

An implementation of artificial neural-network potentials for atomistic materials simulations: Performance for TiO 2

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Comparative study of embedded atom potentials for atomistic simulations of fracture inα-iron

(2014) Johannes J Möller et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

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

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

Ab initio investigation of the Peierls potential of screw dislocations in bcc Fe and W

(2013) Lisa Ventelon et al.   ACTA MATERIALIA

Prediction of the kink-pair formation enthalpy on screw dislocations inα-iron by a line tension model parametrized on empirical potentials and first-principles calculations

(2013) Laurent Proville et al.   PHYSICAL REVIEW B

First-principles study on the mobility of screw dislocations in bcc iron

(2012) M. Itakura et al.   ACTA MATERIALIA

Constrained nudged elastic band calculation of the Peierls barrier with atomic relaxations

(2012) R Gröger et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

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

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Diffusive molecular dynamics and its application to nanoindentation and sintering

(2011) Ju Li et al.   PHYSICAL REVIEW B

Generalized stacking-faults and screw-dislocation core-structure in bcc iron: A comparison betweenab initiocalculations and empirical potentials

(2010) Lisa Ventelon et al.   PHILOSOPHICAL MAGAZINE

Adaptive strain-boost hyperdynamics simulations of stress-driven atomic processes

(2010) Shotaro Hara et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Metadynamics Simulations of the High-Pressure Phases of Silicon Employing a High-Dimensional Neural Network Potential

(2008) Jörg Behler et al.   PHYSICAL REVIEW LETTERS