Generating Atomistic Slab Surfaces with Adsorbates

Report No. ARL-TR-8247
Authors: Joshua T Paul; Krista R Limmer
Date/Pages: December 2017; 92 pages
Abstract: This report details the high-throughput slab generation and molecular adsorption toolkit developed during the High Performance Computing Modernization Program's FY17 internship program under project number HIP-17-029. The toolkit was developed to aid in corrosion-resistant magnesium alloy design and uses high-fidelity density functional theory calculations to predict and evaluate the effect of potential secondary phases on the cathodic corrosion reaction thermodynamics. The framework consolidates available open source tools such as genetic algorithms, crystal structure databases, and slab generation tools in conjunction with a newly developed molecular adsorbate placement tool.
Distribution: Approved for public release
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Last Update / Reviewed: December 1, 2017