A statistical-mechanics analysis is used to create analytic estimates for the short-range order (SRO) parameters in FCC and BCC solid solution alloys as a function of composition and temperature. As i
Derivation of the thermodynamic quantities in terms of the partition sum and its first and second derivatives and in terms of the partition sum and its first and second moments
The raw force statistics (R-Script, R-Output, R-SVG, R-PNG, R-XLSX) for all trails.For each ofstat_CT: Contact Timestat_Max: Maximum forcestat_Max_1: Maximum force for range 0% - 50%stat_Max_2: Maximu
Mapped averaging is a new framework for statistical mechanics that prescribes ways to compute properties with high precision. Our project aims to implement these methods on popular molecular simulatio
Reference data for the Perram and Wertheim (1985) contact function of ellipsoids This dataset provides reference values of the contact function of two ellipsoids, as defined by Perram and Wertheim (