The DOI matches its Crossref record; 59 of the 59 references it cites were found in a registry or an index.
Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
Abstract
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.
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Self-citationThe high-throughput highway to computational materials design
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Metadata
- Authors
- Curtarolo, S., Morgan, D., & Ceder, G.
- Venue
- Calphad
- Publisher
- Elsevier BV
- Published
- 2005-09
- Volume
- 29
- Issue
- 3
- Pages
- 163-211
- ISSN
- 0364-5916 (ISSN-L)
- OpenAlex
- W1999640128
- Cited by
- 356
- References
- 59
- FWCI
- 9.63
- Type
- journal article
- Language
- en
- Open access
- closed
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