Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys

Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*, AgNa, AgNb*, AgPd, AgRh *, AgRu*, AgTc*, AgTi, AgY, AgZr, AlSc, AuCd, AuMo*, AuNb, AuPd, AuPt*, AuRh*, AuRu*, AuSc, AuTc*, AuTi, AuY, AuZr, CdMo*, CdNb*, CdPd, CdPt, CdRh, CdRu*, CdTc*, CdTi, CdY, CdZr, CrMg *, MoNb, MoPd, MoPt, MoRh, MoRu, MoTc*, MoTi, MoY *, MoZr, NbPd, NbPt, NbRh, NbRu, NbTc, NbY *, NbZr*, PdPt, PdRh*, PdRu*, PdTc, PdTi, PdY, PdZr, PtRh, PtRu, PtY, PtTc, PtTi, PtZr, RhRu, RhTc, RhTi, RhY, RhZr, RuTi, RuTc, RuY, RuZr, TcTi, TcY, TcZr, TiZr*, Y Zr* (*= systems in which the ab initio method predicts that no compounds are stable). A detailed comparison to experimental data confirms the high accuracy with which ab initio methods can predict ground states. © 2005 Elsevier Ltd. All rights reserved.

Full Text

Duke Authors

Cited Authors

  • Curtarolo, S; Morgan, D; Ceder, G

Published Date

  • 2005

Published In

  • Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

Volume / Issue

  • 29 / 3

Start / End Page

  • 163 - 211

Digital Object Identifier (DOI)

  • 10.1016/j.calphad.2005.01.002

Citation Source

  • SciVal