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

Publication ,  Journal Article
Curtarolo, S; Morgan, D; Ceder, G
Published in: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
2005
Published version (DOI) Link to item

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.

Duke Scholars

Stefano Curtarolo
Author Stefano Curtarolo Thomas Lord Department of Mechanical Engineering and Materia ...

Published In

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

DOI

10.1016/j.calphad.2005.01.002

Publication Date

2005

Volume

29

Issue

3

Start / End Page

163 / 211

Related Subject Headings

  • Materials
  • 4016 Materials engineering
  • 3406 Physical chemistry
  • 3403 Macromolecular and materials chemistry
  • 0912 Materials Engineering
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
 

Citation

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Curtarolo, S., Morgan, D., & Ceder, G. (2005). Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 29(3), 163–211. https://doi.org/10.1016/j.calphad.2005.01.002
Curtarolo, Stefano, Dane Morgan, and Gerbrand Ceder. “Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys.” Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 29, no. 3 (2005): 163–211. https://doi.org/10.1016/j.calphad.2005.01.002.
Curtarolo S, Morgan D, Ceder G. Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 2005;29(3):163–211.
Curtarolo, Stefano, et al. “Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys.” Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, vol. 29, no. 3, 2005, pp. 163–211. Manual, doi:10.1016/j.calphad.2005.01.002.
Curtarolo S, Morgan D, Ceder G. Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 2005;29(3):163–211.

Published In

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

DOI

10.1016/j.calphad.2005.01.002

Publication Date

2005

Volume

29

Issue

3

Start / End Page

163 / 211

Related Subject Headings

  • Materials
  • 4016 Materials engineering
  • 3406 Physical chemistry
  • 3403 Macromolecular and materials chemistry
  • 0912 Materials Engineering
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)