New model predicts formation of stable high-entropy alloys
April 09, 2015 — Researchers devised a model that can predict which combinations of 5 or more elements will form new “high-entropy alloys.” This work, which utilizes values obtained from data mining of high-throughput calculations of binary compounds, requires no experimental or empirically derived input and advances capabilities for “materials by design.
Scientists Connect Thermoelectric Materials and Topological Insulators
January 20, 2015 — Quantum mechanical calculations of electronic structure and transport for Bi2Te3 and its sister material Bi2Te2Se solved the long-standing puzzle of why many materials that are topological insulators are also excellent thermoelectrics.
Facets and disorder hold key to battery materials performance
December 10, 2014 — A synergistic combination of atomic-scale experiment and theory identify Ni antisites as the predominant defects in a lithium–manganese-rich cathode material. In addition, their formation energies are facet-dependent, with larger defect concentrations observed at open (010) facets.
Strain-induced vacancy stability shown across an interface
November 12, 2014 — Density functional theory (DFT) calculations show that among the four types of (001) SrTiO3 | (001) MgO interface structures, the TiO2-terminated SrTiO3 containing electrostatically attractive Mg–O and Ti–O ion–ion interactions form the most stable interface.
Shaking the bonds: Atomic vibrations drive insulator to metal
November 10, 2014 — Neutron and x-ray experiments, coupled with large-scale first-principles calculations have revealed the origin of the metal–insulator transition in vanadium dioxide, an intractable question in phase stability for more than 50 years.