Generating Atomistic Slab Surfaces with Adsorbates

Abstract

This report details the high-throughput slab generation and molecular adsorption toolkit developed during the High Performance Computing Modernization Programs 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.

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Document Details

Document Type
Technical Report
Publication Date
Dec 01, 2017
Accession Number
AD1043628

Entities

People

  • Joshua T. Paul
  • Krista R Limmer

Organizations

  • United States Army Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Algorithms
  • Alloys
  • Application Software
  • Computational Chemistry Methods
  • Computers
  • Crystal Structure
  • Crystallography
  • Density Functional Theory
  • Elements
  • Genetic Algorithms
  • High Performance Computing
  • Magnesium Alloys
  • Materials
  • Materials Science
  • Military Research
  • Reliability
  • Thermodynamics

Readers

  • Computational Fluid Dynamics (CFD)
  • Defense Acquisition Program Management
  • Distributed Systems and Data Platform Development

Technology Areas

  • AI & ML
  • Biotechnology