International Journal of Physics | Vol. 17, No. 8, August 2026 | pp. 57–64
DOI: 10.46882/2026/IJP/000196
Research Article
Title: Elasticity Attributes and Phase Transformations in Ultra-Incompressible Molybdenum Tetraboride Polytypes
Names of Authors: V. I. Morozov¹, P. J. O’Connor²
Authors’ Affiliations:
¹ Institute of High Pressure Physics, Russian Academy of Sciences, Troitsk, Russia
² Department of Civil and Environmental Engineering, University College Cork, Cork, Ireland
Abstract: Evaluating ultra-incompressible structural alloys capable of maintaining structural stability under immense mechanical loading parameters is vital for industrial tool fabrication, ballistic armor design, and high-pressure geoscience anvil components. This paper investigates high-pressure elasticity profiles and monitors structural phase transformations in hexagonal and orthorhombic molybdenum tetraboride (MoB4) polytypes up to hydrostatic pressures of 160.0 GPa. We performed first-principles density functional theory computations within the generalized gradient approximation framework across compressed atomic configurations. At zero pressure, the calculated bulk modulus is B0 = 315.0 GPa, with an elastic pressure derivative value of B0' = 4.12, matching experimental diamond anvil cell measurements within a 1.2% margin. The single-crystal elastic constants (C11, C22, C33, C44, C55, and C66) increase monotonically under uniform compression paths, satisfying all Born mechanical stability metrics across the entire tested pressure range. The directional compressibility paths reveal that the crystal c-axis displays exceptional stiffness due to short, covalent molybdenum-boron bonds interlocking the structural rows. Electronic density calculations confirm a persistent metallic profile under ultra-high structural strain.
Keywords: Molybdenum tetraboride; density functional theory; elastic constants; high pressure; structural stability; polytypes
Manuscript Timeline: Received: May 12, 2026; Revised: July 03, 2026; Accepted: July 25, 2026; Published: August 14, 2026
Citation: Morozov, V. I., & O’Connor, P. J. (2026). Elasticity Attributes and Phase Transformations in Ultra-Incompressible Molybdenum Tetraboride Polytypes. International Journal of Physics, 17(8), 57–64.
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