Artificial neural network molecular mechanics of iron grain boundaries

Study of grain boundary self-diffusion in iron with different atomistic models

(2020) S. Starikov et al.   ACTA MATERIALIA

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

(2020) Hideki Mori et al.   Physical Review Materials

Application of machine learning potentials to predict grain boundary properties in fcc elemental metals

(2020) Takayuki Nishiyama et al.   Physical Review Materials

Grain boundary properties of elemental metals

(2019) Hui Zheng et al.   ACTA MATERIALIA

Understanding and mitigating hydrogen embrittlement of steels: a review of experimental, modelling and design progress from atomistic to continuum

(2018) O. Barrera et al.   JOURNAL OF MATERIALS SCIENCE

Grain boundaries in bcc-Fe: a density-functional theory and tight-binding study

(2018) Jingliang Wang et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Grain boundary phases in bcc metals

(2018) T. Frolov et al.   Nanoscale

Interfacial segregation and grain boundary embrittlement: An overview and critical assessment of experimental data and calculated results

(2017) Pavel Lejček et al.   PROGRESS IN MATERIALS SCIENCE

Mechanical properties of Fe rich Fe–Si alloys: ab initio local bulk-modulus viewpoint

(2017) Somesh Kr Bhattacharya et al.   Materials Research Express

Interstitial emission at grain boundary in nanolayered alpha-Fe

(2016) Xiao-Zhi Tang et al.   ACTA MATERIALIA

First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries

(2016) Jingliang Wang et al.   ACTA MATERIALIA

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

(2016) Nongnuch Artrith et al.   COMPUTATIONAL MATERIALS SCIENCE

Ab initiocalculations of grain boundaries in bcc metals

(2016) Daniel Scheiber et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Symmetric tilt boundaries in body-centered cubic tantalum

(2016) Eric N. Hahn et al.   SCRIPTA MATERIALIA

Grain boundary energies in body-centered cubic metals

(2015) Sutatch Ratanaphan et al.   ACTA MATERIALIA

Quantitative modeling of the equilibration of two-phase solid-liquid Fe by atomistic simulations on diffusive time scales

(2015) Ebrahim Asadi et al.   PHYSICAL REVIEW B

Fracture toughness and bond trapping of grain boundary cracks

(2014) Johannes J. Möller et al.   ACTA MATERIALIA

Study of the interaction of solutes with Σ5 (013) tilt grain boundaries in iron using density-functional theory

(2014) Hao Jin et al.   JOURNAL OF APPLIED PHYSICS

Ab initio perspective of the 〈110〉 symmetrical tilt grain boundaries in bcc Fe: application of local energy and local stress

(2014) Somesh Kr. Bhattacharya et al.   JOURNAL OF MATERIALS SCIENCE

Effects of misorientation and inclination on mechanical response of 〈1 1 0〉 tilt grain boundaries inα-Fe to external stresses

(2014) Xuhang Tong et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Quantum effect on thermally activated glide of dislocations

(2012) Laurent Proville et al.   NATURE MATERIALS

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

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

Structure and strength of 〈110〉 tilt grain boundaries in bcc Fe: An atomistic study

(2010) D. Terentyev et al.   COMPUTATIONAL MATERIALS SCIENCE

Effects of segregated Cu on an Fe grain boundary by first-principles tensile tests

(2010) Motohiro Yuasa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Experimental Observations of Stress-Driven Grain Boundary Migration

(2009) T. J. Rupert et al.   SCIENCE