Spinel nitride solid solutions: charting properties in the configurational space with explainable machine learning

Cation distributions and thermodynamic properties of binary spinel solid solutions

A general model is presented to enable the calculation of the cation distribution and thermodynamic properties of any binary solid solution between oxide spinels containing 2*, 3* and 4* cations. The model includes the effect ofdisordering enthalpy which depends linearly on the degree of disorder. In addition there are important contributions to the thermodynamic properties from the size mismat...

Developing Machine Learning Solutions for Space Missions

Machine Learning of Molecular Electronic Properties in Chemical Compound Space

Grégoire Montavon,1 Matthias Rupp,2 Vivekanand Gobre,3 Alvaro Vazquez-Mayagoitia,4 Katja Hansen,3 Alexandre Tkatchenko,3, 5, ∗ Klaus-Robert Müller,1, 6, † and O. Anatole von Lilienfeld4, ‡ 1Machine Learning Group, Technical University of Berlin, Franklinstr 28/29, 10587 Berlin, Germany 2Institute of Pharmaceutical Sciences, ETH Zurich, 8093 Zürich, Switzerland 3Fritz-Haber-Institut der Max-Plan...

Metastability of Spinel-type Solid Solutions in the SiO2-Al2O3 System

The addition of small amounts (2-10 wt %) of SiO2 to γ-Al2O3 increases the temperature of heat treatment necessary for transformation to R-Al2O3 by ∼100 K. We have studied this system using high-temperature solution calorimetry in molten 2PbO‚B2O3 at 1043 K. Our results indicate that the spinel-type Al2O3-SiO2 solid solutions with 2-10 wt % SiO2 are always energetically metastable by 30-35 kJ‚m...

The configurational space of colloidal patchy polymers with heterogeneous sequences.

In this work we characterize the configurational space of a short chain of colloidal particles as a function of the range of directional and heterogeneous isotropic interactions. The individual particles forming the chain are colloids decorated with patches that act as interaction sites between them. We show, using computer simulations, that it is possible to sample the relative probability of ...