2014 GSA Annual Meeting in Vancouver, British Columbia (1922 October 2014)
Paper No. 127-9
Presentation Time: 9:00 AM-6:30 PM

A NEW BOND VALENCE BASED FORCE FIELD AND EQUATION OF STATE FOR AL, SI, O, AND H

WANDER, Matthew C.F., ANDROS, Charles S., LIND, Larissa, and BICKMORE, Barry R., Geological Sciences, Brigham Young University, S-389 ESC, Provo, UT 84602, mcfwander@gmail.com

This project follows work on the multi-pole expansion to the bond valence model (BVM), which incorporates directionalized components in the bonding model. We intend to create a new version of the BVM suitable not just for structure rationalization, but structure prediction and molecular dynamics. We have utilized the bond force models of Badger and Jonson as the basis for equating Bond Order and Bond Valence in both crystals and molecules. This model considers the bond order to be the force of the bond proportional to some standard single bond and is universal for all types of bonds: ionic, covalent, metallic etc. Utilizing a mixture of crystallographic and vibrational derived experimental structures as well as high level ab initio calculations (CCSD/cc-pVTZ) we demonstrate a force field capable of accurate bond lengths to within 0.02Å. This force field is applied to a pressure series of aluminosilicates spanning a range from 0-30GPa and is able to track the pressure isotherm as well as distinct chemical differences in the different aluminosilicate species under pressure. The ultimate goal of this work is a model with accuracies of less than or about 10 kJ/mol, a value suitable for modeling chemical reactions.

2014 GSA Annual Meeting in Vancouver, British Columbia (1922 October 2014)
General Information for this Meeting
Session No. 127--Booth# 170
Mineralogy/Crystallography (Posters)
Vancouver Convention Centre-West: Exhibition Hall C
9:00 AM-6:30 PM, Monday, 20 October 2014


© Copyright 2014 The Geological Society of America (GSA), all rights reserved. Permission is hereby granted to the author(s) of this abstract to reproduce and distribute it freely, for noncommercial purposes. Permission is hereby granted to any individual scientist to download a single copy of this electronic file and reproduce up to 20 paper copies for noncommercial purposes advancing science and education, including classroom use, providing all reproductions include the complete content shown here, including the author information. All other forms of reproduction and/or transmittal are prohibited without written permission from GSA Copyright Permissions.