Integrated Computational Materials Engineering: Digital Resource Center - Accuracy of Ab Initio Methods in Predicting the Crystal Structures of Metals: A review of 80 binary alloys

Active maintenance of these web resources ceased in 2012 and they will not be updated. They are posted for archival purposes only.

FORUMS > EVALUATION/COMPARISON OF SIMULATION METHODS

Topic Title: Accuracy of Ab Initio Methods in Predicting the Crystal Structures of Metals: A review of 80 binary alloys
Topic Summary: Curtarolo, S. et al., article (2005)
Created On: 2/8/2007 9:56 PM

2/8/2007 9:56 PM
Cathy Rohrer Posts: 584 Joined: 2/6/2007	This article explores the encouraging capability of ab initio (LDA or GGA to DFT) methods in predicting binary crystal structures as compared to experimental methods CITATION: Curtarolo, S., Morgan, D., Ceder, G., “Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys,” Computer Coupling of Phase Diagrams and Thermochemistry 29 (2005) 163–211. Read Article

FORUMS > EVALUATION/COMPARISON OF SIMULATION METHODS

THE MINERALS, METALS & MATERIALS SOCIETY 5500 Corporate Drive Suite 750, Pittsburgh, PA 15237 USA (directions) www.tms.org	Telephone 800-759-4867 (U.S. and Canada) 724-776-9000 (elsewhere) Fax 724-776-3770 ·Email webmaster@tms.org