Dane Morgan

Learn More
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)
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)
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)
The ability to predict the crystal structure of a material, given its constituent atoms, is one of the most fundamental problems in materials research. There exist a number of empirical methods which make predictions by clustering existing experimental data, generally using a few simple physical parameters. Although Pettifor maps are perhaps the best known(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)
Electronic structure calculations were performed to study the role of misfit dislocations on the structure and chemistry of a metal/oxide interface. We found that a chemical imbalance exists at the misfit dislocation which leads to dramatic changes in the point defect content at the interface - stabilizing the structure requires removing as much as 50% of(More)
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. First principles computations have been used to study Li mobility in the(More)
The MIT Faculty has made this article openly available. Please share how this access benefits you. Your story matters. ABSTRACT: Heterostructured oxides have shown unusual electrochemical properties including enhanced catalytic activity, ion transport, and stability. In particular, it has been shown recently that the activity of oxygen electrocatalysis on(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)
Predicting crystal structure is one of the most fundamental problems in materials science and a key early step in computational materials design. Ab initio simulation methods are a powerful tool for predicting crystal structure, but are too slow to explore the extremely large space of possible structures for new alloys. Here we describe ongoing work on a(More)