From structure mining to unsupervised exploration of atomic octahedral networks

no code implementations • 21 Jun 2023 • R. Patrick Xian, Ryan J. Morelock, Ido Hadar, Charles B. Musgrave, Christopher Sutton

Networks of atom-centered coordination octahedra commonly occur in inorganic and hybrid solid-state materials.

The role of decomposition reactions in assessing first-principles predictions of solid stability

no code implementations • 18 Oct 2018 • Christopher J. Bartel, Alan W. Weimer, Stephan Lany, Charles B. Musgrave, Aaron M. Holder

This analysis shows that the decomposition into elemental forms is rarely the competing reaction that determines compound stability and that approximately two-thirds of decomposition reactions involve no elemental phases.

Materials Science

Physical descriptor for the Gibbs energy of inorganic crystalline solids and prediction of temperature-dependent materials chemistry

no code implementations • 21 May 2018 • Christopher J. Bartel, Samantha L. Millican, Ann M. Deml, John R. Rumptz, William Tumas, Alan W. Weimer, Stephan Lany, Vladan Stevanović, Charles B. Musgrave, Aaron M. Holder

Using the resulting predicted thermochemical data, we generate thousands of temperature-dependent phase diagrams to provide insights into the effects of temperature and composition on materials synthesizability and stability and to establish the temperature-dependent scale of metastability for inorganic compounds.

Materials Science

New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides

1 code implementation • 23 Jan 2018 • Christopher J. Bartel, Christopher Sutton, Bryan R. Goldsmith, Runhai Ouyang, Charles B. Musgrave, Luca M. Ghiringhelli, Matthias Scheffler

Predicting the stability of the perovskite structure remains a longstanding challenge for the discovery of new functional materials for photovoltaics, fuel cells, and many other applications.

Materials Science