Dataset for "Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries"

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Dataset information

Catalog

Zenodo catalog

Country of origin

EU institutions

Updated

2024.04.22 00:00

Created

2022.01.01

Available languages

English

Keywords

Molecular Dynamics, Complexions, Grain Boundary Phases, FCC Metals, Interface Thermodynamics, Materials Science

Datasource

Official portal for European data link

Quality scoring

Dataset description

This repository contains the input files, scripts, and raw data of the simulations for the paper "Universality of grain boundary phases in fcc metals: Case study on high-angle [111] symmetric tilt grain boundaries". This data comprises structures of grain boundaries in high-angle [111] symmetric tilt grain boundaries in fcc metals as modeled by various (M)EAM potentials. Investigations include ground state thermodynamic excess properties, excess free energy calculations under stress or strain and with varying temperature, and related molecular dynamics simulations. See README.md for details.

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190K+

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2019

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