Abstract
Molybdenum forms a large number of borides with various stoichiometries. In this paper the trends in the compressibility behaviour among MoBx (x: 0.5, 1, 2 and 3) were investigated. High-pressure structural stability studies on MoB3 were carried out up to a pressure of 40 GPa using a Mao–Bell-type diamond anvil cell. The hexagonal structure remained stable up to 40 GPa. High-pressure X-ray diffraction data yielded a bulk modulus of 254 GPa and were in good agreement with computed bulk moduli of 258–295 GPa with various potentials. First-principles calculations were carried out to investigate the structural, elastic and mechanical properties of molybdenum borides based on generalized gradient approximation proposed by Perdew–Burke–Ernzerhof. The compressibility behaviour of MoBx (x = 0.5, 1, 2 and 3) showed parabolic trend and was explained in terms of electronic structure and mainly arose due to the partial charge density of boron.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
