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

By Stefano Curtarolo, Dane Morgan, Gerbrand Ceder. 2005

294 citations recorded by the source corpus.

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.

Subfields: Atomic and Molecular Physics, and Optics, Biomedical Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/41d83efd4e913963a97c2732057c238f7b9deacd

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Citations in the corpus

A high-throughput infrastructure for density functional theory calculations (2011, background): “investigated the effect of structure on the stability of binary alloys using about 14,000 energies calculated from first principles [16].”
The AFLOW standard for high-throughput materials science calculations (2015, background): “ in the total energy. It consists of two sequential relaxation steps. The starting point for the ﬁrst step, RELAX1, can be an entry taken from an external source, such as a library of alloy prototypes[15, 16], the ICSD database, or the Pauling File[17]. These initial entries are preprocessed by AFLO”
Assessing the Thermoelectric Properties of Sintered Compounds via High-Throughput Ab-Initio Calculations (2011, methodology): “The HT approach has been used to find new materials and trends with data-mining algorithms [10,11,18–21].”