Open AccessComputational Capabilities for Predictions of Interactions at the Grain Boundary of Refractory Alloys
Author(s) -
Debasis Sengupta,
Shaun Kwak,
Alex V. Vasenkov,
Yun Kyung Shin,
Adri C. T. van Duin
Publication year - 2014
Publication title -
osti oai (u.s. department of energy office of scientific and technical information)
Language(s) - English
Resource type - Reports
DOI - 10.2172/1170170
Subject(s) - reaxff , molecular dynamics , grain boundary , density functional theory , materials science , corrosion , interatomic potential , thermodynamics , computational chemistry , chemistry , metallurgy , physics , microstructure
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