Accession Number : AD1043628

Title :   Generating Atomistic Slab Surfaces with Adsorbates

Descriptive Note : Technical Report,01 May 2017,01 Aug 2017

Corporate Author : US Army Research Laboratory Aberdeen Proving Ground United States

Personal Author(s) : Paul,Joshua T ; Limmer,Krista R

Full Text :

Report Date : 01 Dec 2017

Pagination or Media Count : 92

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.

Descriptors :   DENSITY FUNCTIONAL THEORY , MAGNESIUM alloys , Corrosion resistant alloys , surface reactions , adsorption , Electrochemistry

Subject Categories : Properties of Metals and Alloys
      Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE