Recent advances in first principles computations in materials research

R. Ramprasad, V. Kumar, L. R.C. Fonseca, B. R. Tuttle

Research output: Contribution to journalReview article

1 Scopus citations


The growing need to understand factors that govern the properties of materials, rapid strides in theory, and the wide availability of scientific software and computing resources has lead to an explosion of theoretical and computational studies of materials. The chemistry of Kubas bonding, chemisorption, role of catalysts, and kinetic factors are addressed. The next two articles focus on nuclear materials, which are expected to be an important materials research area in the coming decades. Specifically, the authors report calculations identifying the most common native defects along with their respective defect levels. The next three articles address the various properties of transition metal oxides with insights for functional memory devices, photo-catalysts, and optoelectronics, respectively. Furthermore, many situations require the organized extraction of knowledge, insights, and trends from first principles, or first principles-derived data. The last three articles provide examples of such strategies.

Original languageEnglish (US)
Pages (from-to)7313-7316
Number of pages4
JournalJournal of Materials Science
Issue number21
StatePublished - Nov 1 2012

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

Fingerprint Dive into the research topics of 'Recent advances in first principles computations in materials research'. Together they form a unique fingerprint.

  • Cite this