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 : https://apps.dtic.mil/dtic/tr/fulltext/u2/1043628.pdf


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