Temperature-Dependent Elastic Properties of B4C from First-Principles Calculations and Phonon Modeling
Sara Sheikhi,
Wylie Stroberg,
James D. Hogan
Abstract:Boron carbide plays a crucial role in various extreme environment applications, including thermal barrier coatings, aerospace applications, and neutron absorbers, because of its high thermal and chemical stability. In this study, the temperature-dependent elastic stiffness constants, thermal expansion coefficient, Helmholtz free energy, entropy, and heat capacity at a constant volume (Cv) of rhombohedral B4C have been predicted using a quasi-harmonic approach. A combination of volume-dependent first-principles… Show more
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