International Journal of Physics | Vol. 11, No. 11, November 2020 | pp. 81–88
DOI: 10.46882/2020/IJP/000127
Research Article
Title: Elasticity Metrics and Structural Phase Transformations in Ultra-Incompressible Zirconium Tetraboride
Names of Authors: V. I. Morozov¹, O. B. Ivanov²
Authors’ Affiliations:
¹ Institute of High Pressure Physics, Russian Academy of Sciences, Troitsk, Russia
² L.D. Landau Institute for Theoretical Physics, Russian Academy of Sciences, Chernogolovka, Russia
Abstract: Synthesis of ultra-incompressible structural compounds capable of retaining mechanical integrity under ultra-high shear loads is essential for manufacturing industrial abrasive bits and deep-mantle anvil components. This paper investigates high-pressure elasticity metrics and models structural phase transformations in orthorhombic zirconium tetraboride (ZrB4) up to hydrostatic limits of 150.0 GPa. We performed first-principles density functional theory computations incorporating generalized gradient approximations across compressed lattice geometries. At zero pressure, the calculated bulk modulus is B0 = 295.0 GPa, with an elastic pressure derivative coefficient of B0' = 4.12, matching experimental diamond cell records within a narrow 1.2% margin. The single-crystal elastic tensors (C11, C22, C33, C44, C55, and C66) climb monotonically under compression paths, strictly matching all Born mechanical stability conditions across the tested pressure window. Spatial compressibility profiles indicate that the crystal c-axis displays enhanced rigidity due to short, highly covalent boron-boron networks interlocking the metal rows. Electronic band-structure maps verify a persistent density of states at the Fermi boundary, proving that ZrB4 preserves metallic conductivity indicators under ultra-high pressures.
Keywords: Zirconium tetraboride; density functional theory; elastic constants; high pressure; mechanical stability; directional compressibility
Manuscript Timeline: Received: July 12, 2020; Revised: September 04, 2020; Accepted: September 22, 2020; Published: November 13, 2020
Citation: Morozov, V. I., & Ivanov, O. B. (2020). Elasticity Metrics and Structural Phase Transformations in Ultra-Incompressible Zirconium Tetraboride. International Journal of Physics, 11(11), 81–88.
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