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Recent studies have shown that high pressure (P) induces the metallization of the Fe(2+)-O bonding, the destruction of magnetic ordering in Fe, and the high-spin (HS) to low-spin (LS) transition of Fe in silicate and oxide phases at the deep planetary interiors. Hematite (Fe(2)O(3)) is an important magnetic carrier mineral for deciphering planetary(More)
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. It is typically addressed with highly accurate quantum mechanical computations on a small set of candidate structures, or with empirical rules that have been extracted from a large amount of experimental information, but have limited(More)
Modern methods of quantum mechanics have proved to be effective tools to understand and even predict materials properties. An essential element of the materials design process, relevant to both new materials and the optimization of existing ones, is knowing which crystal structures will form in an alloy system. Crystal structure can only be predicted(More)
The structure, function, stability, and many other properties of a protein in a fixed environment are fully specified by its sequence, but in a manner that is difficult to discern. We present a general approach for rapidly mapping sequences directly to their energies on a pre-specified rigid backbone, an important sub-problem in computational protein design(More)
We show that cluster expansions (CE), previously used to model solid-state materials with binary or ternary configurational disorder, can be extended to the protein design problem. We present a generalized CE framework, in which properties such as energy can be unambiguously expanded in the amino-acid sequence space. The CE coarse grains over nonsequence(More)
Executive summary Foreword: Public awareness of solid-state chemistry, or more broadly solid-state science and technology rapidly grew along with the transistor revolution and the development of the integrated circuit. We are now at the halfway point in the solid state century [Scientific American The Solid-State Century 1997;8(1) [special issue]], a period(More)
Keywords: High-throughput Combinatorial materials science Ab initio AFLOW a b s t r a c t Recent advances in computational materials science present novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds and metastable structures, electronic structure, surface, and nano-particle properties. The practical(More)
In this work, we performed density functional theory (DFT) calculations with inclusion of Hubbard U corrections for the transition metal d-electrons, to investigate stability and electrocatalytic activities of the oxygen evolution reaction (OER) and oxygen reduction reaction (ORR) for the ABO3 (A = La; B = Cr, Mn, Fe, Co, and Ni) (001) surfaces. We showed(More)
Accuracy of ab initio methods in predicting the crystal structures of metals: review of 80 binary alloys. 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 in which the ab initio method predicts that(More)
Metal oxide coatings can improve the electrochemical stability of cathodes and hence, their cycle-life in rechargeable batteries. However, such coatings often impose an additional electrical and ionic transport resistance to cathode surfaces leading to poor charge-discharge capacity at high C-rates. Here, a mixed oxide (Al2O3)1-x(Ga2O3)x alloy coating,(More)