Development of a ReaxFF Reactive Force Field for the Investigation of Thermochemical, Thermophysical and Oxidation Behavior of Titanium Diboride
To predict the thermochemistry and thermophysical properties and oxidation mechanisms of titanium diboride (TiB2), we have developed a ReaxFF reactive force field in which the parameters are trained against a set of quantum mechanics data, including the heats of formation and elastic properties for various titanium b...