Interatomic pair potentials from DFT and molecular dynamics for Ca, Ba, and Sr hexaborides
Author:
Affiliation:
1. Chemical and Materials Engineering Department
2. University of Nevada–Reno
3. Reno
4. USA
5. Department of Mechanical and Aerospace Engineering
6. University of California
7. La Jolla
Abstract
Pairwise potentials are developed using DFT and MD methods for a new model to describe energies and dynamics in alkaline-earth hexaborides.
Funder
Division of Materials Research
Publisher
Royal Society of Chemistry (RSC)
Subject
Materials Chemistry,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2015/TC/C5TC01398D
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