Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries

H. Lambert; Adam Fekete; J.R. Kermode; A. De Vita

doi:10.1016/j.cpc.2018.04.029

Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries

H. Lambert, Adam Fekete, J.R. Kermode, A. De Vita

Physics

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Abstract

We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in α -iron for various interatomic potentials. The package’s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite.

Original language	English
Pages (from-to)	256-263
Journal	COMPUTER PHYSICS COMMUNICATIONS
Volume	232
Early online date	7 May 2018
DOIs	https://doi.org/10.1016/j.cpc.2018.04.029
Publication status	Published - Nov 2018

Keywords

Grain boundaries
Interatomic potentials
Atomistic simulation
Dislocation analysis
Database
Hydrogen embrittlement

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10.1016/j.cpc.2018.04.029Licence: CC BY

Imeall A computational framework_LAMBERT_Firstonline7May2018_GOLD VoR (CC BY)Final published version, 1.12 MBLicence: CC BY

Cite this

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title = "Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries",

abstract = "We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in α -iron for various interatomic potentials. The package{\textquoteright}s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite. ",

keywords = "Grain boundaries, Interatomic potentials, Atomistic simulation, Dislocation analysis, Database, Hydrogen embrittlement",

author = "H. Lambert and Adam Fekete and J.R. Kermode and Vita, {A. De}",

year = "2018",

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doi = "10.1016/j.cpc.2018.04.029",

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AU - Lambert, H.

AU - Fekete, Adam

AU - Kermode, J.R.

AU - Vita, A. De

PY - 2018/11

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N2 - We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in α -iron for various interatomic potentials. The package’s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite.

AB - We describe the Imeall package for the calculation and indexing of atomistic properties of grain boundaries in materials. The package provides a structured database for the storage of atomistic structures and their associated properties, equipped with a programmable application interface to interatomic potential calculators. The database adopts a general indexing system that allows storing arbitrary grain boundary structures for any crystalline material. The usefulness of the Imeall package is demonstrated by computing, storing, and analysing relaxed grain boundary structures for a dense range of low index orientation axis symmetric tilt and twist boundaries in α -iron for various interatomic potentials. The package’s capabilities are further demonstrated by carrying out automated structure generation, dislocation analysis, interstitial site detection, and impurity segregation energies across the grain boundary range. All computed atomistic properties are exposed via a web framework, providing open access to the grain boundary repository and the analytic tools suite.

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KW - Hydrogen embrittlement

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Imeall: A computational framework for the calculation of the atomistic properties of grain boundaries

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