Journal
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
Volume 29, Issue 3, Pages 163-211Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.calphad.2005.01.002
Keywords
binary alloys; ab initio; intermetallics; transition metals; structure prediction; phase stability; aluminum; cadmium; gold; magnesium; molybdenum; niobium; palladium; platinum; rhodium; ruthenium; scandium; silver; sodium; titanium technetium; yttrium; zirconium
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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*, YZr* (* = 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. (c) 2005 Elsevier Ltd. All rights reserved.
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