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Density Functional Theory calculations using the quasi-harmonic approximationhave been used to calculate the solid Hugoniot of two polytypes of boroncarbide up to 100 GPa. Under the assumption that segregation into the elementalphases occurs around the pressure that the B11Cp(CBC) polytype becomesthermodynamically unstable with respect to boron and carbon, twodiscontinuities in the Hugoniot, one at 50 GPa and one at 90-100 GPa, arepredicted. The former is a result of phase segregation, and the latter a phasetransition within boron. First principles molecular dynamics (FPMD) simulationswere employed to calculate the liquid Hugoniot of B4C up to 1.5 TPa, and theresults are compared to recent experiments carried out at the Omega LaserFacility up to 700 GPa [Phys. Rev. B 94, 184107 (2016)]. A generally goodagreement between theory and experiment was observed. Analysis of the FPMDsimulations provides evidence for an amorphous, but covalently bound, fluidbelow 438 GPa, and an atomistic fluid at higher pressures and temperatures.

Properties of B4C in the shocked state for pressures up to 1.5 TPa