Vibrational thermodynamics of materials

By B. Fultz. 2010

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First-principles prediction of high-entropy-alloy stability (2017, methodology): “2 Free energy calculation For each phase, we calculate the Helmholtz free energy as a sum of discrete configurational, vibrational, and electronic contributions [22, 26], F (x, T, V ) = F +F +F .”
Thermodynamics of concentrated solid solution alloys (2017, background): “For example, Fultz et al. [71] measured DSvibmix to be +1.17, +1.67 and +1.78 J/K/mol for disordered BCC solid solution alloys Fe70Cr30, Fe53Cr47 and Fe30Cr70, respectively.”
Lattice thermal conductivity of penta-graphene (2016, background): “Obviously, a divergent and negative gZA is observed near the G point, which is ubiquitous for the bending ZA mode in 2D systems [36,37].”
Dual-phase high-entropy ultra-high temperature ceramics (2020, background): “Since the vibrational entropy S vib depends mainly on the crystal structure [70], T S S ( ) M vib MB M vib MC , , 2 should be relatively independent of the specific metal cation at a fixed temperature.”