Optimization Approach in Variable-Charge Potential for metal/metal Oxide Systems

Authors

Chaiyod Soontrapa, University of Nevada Las Vegas
Y. Chen, University of Nevada, Las VegasFollow

Document Type

Article

Publication Date

2009

Publication Title

Computational Materials Science

Volume

46

Issue

4

First page number:

887

Last page number:

892

Abstract

Earlier attempts on minimizing the total system energy of metal/metal oxide systems with given charge constraints appear to be indirect and unnecessarily complicated. The energy minimization problem is in fact a constrained optimization problem and hence can be solved by a constrained optimization method. We propose a new direct approach for finding charge distributions among ions in molecular dynamics simulations. The approach is based on an optimization algorithm, called the Generalized Reduced Gradient (GRG) Method. This efficient approach can be readily employed in molecular dynamic simulations for metal/metal oxide systems.

Keywords

Constrained optimization; Generalized reduced gradient; Molecular dynamics; Oxidation

Disciplines

Engineering | Materials Science and Engineering | Mechanical Engineering

Language

English

Permissions

Use Find in Your Library, contact the author, or interlibrary loan to garner a copy of the item. Publisher policy does not allow archiving the final published version. If a post-print (author's peer-reviewed manuscript) is allowed and available, or publisher policy changes, the item will be deposited.

Repository Citation

Soontrapa, C., Chen, Y. (2009). Optimization Approach in Variable-Charge Potential for metal/metal Oxide Systems. Computational Materials Science, 46(4), 887-892.