First Principles-Based Interatomic Potentials for Modeling the Body-Centered Cubic Metals V, Nb, Ta, Mo, and W

Accurate large-scale materials simulations depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles density-functional theory (DFT) calculations. Comparisons of a wide range of computed materials properties to DFT calculations and experimental data test the quality of the potentials. The analysis reveals that EAM and MEAM potentials generated from low-pressure DFT data accurately model many properties of the bcc metals at low to moderate pressure, but MEAM potentials generated from low- and high-pressure data are needed for quantitative high-pressure simulations. These high-pressure potentials capture much of the physics of the bcc metals at ambient conditions, produce the correct energies and geometries of multiple crystal phases, and correctly model the pressure dependence of mechanical properties. The potentials provide a reliable method for studying the deformation of bcc metals over a broad range of temperature and strain conditions, and also offer a viable starting point for constructing accurate potentials for technologically important alloys containing the bcc metals.

Name thesis:degree_name

Doctor of Philosophy

Level thesis:degree_level

doctoral

Discipline thesis:degree_discipline

Physics

Grantor dc:publisher

The Ohio State University

Year dc:date

2013

Author dc:creator

• Fellinger, Michael Richard

Contributors dc:contributor

• Wilkins, John

• Physics
• classical
• interatomic
• potential
• EAM
• embedded atom method
• MEAM
• modified embedded atom method
• bcc
• body centered
• metals
• V
• vanadium
• Nb
• niobium
• Ta
• tantalum
• Mo
• molybdenum
• W
• tungsten
• DFT
• ab initio
• first-principles
• modeling
• force matching

Statement dc:rights

• unrestricted
• This thesis or dissertation is protected by copyright: all rights reserved. It may not be copied or redistributed beyond the terms of applicable copyright laws.

Language dc:language

English

Repository record dc:identifier

http://rave.ohiolink.edu/etdc/view?acc_num=osu1365516163

OAI identifier oai:identifier

oai:etd.ohiolink.edu:osu1365516163