Papers Published

  1. Curtarolo, Stefano and Morgan, Dane and Ceder, Gerbrand, 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 [002] .
    (last updated on 2007/04/06)

    Abstract:
    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.

    Keywords:
    Problem solving;Data reduction;Computational methods;Ground state;Palladium;Binary alloys;Intermetallics;