The structural, thermodynamical and elastic properties of TiO

Abstract

In this paper, we have studied the structural, elastic, electronic and thermodynamical properties of TiO by performing ab initio calculations within the local density approximation (LDA). In particular, the lattice constant, bulk modulus, cohesive energy, phase transition pressure (P t ) from NaCl (B1) to CsCl (B2) structure, second-order elastic constants (C i j ) and electronic band structures are calculated and compared with available experimental and other theoretical values. In order to gain further information, we have also predicted Young's modulus, Poisson's ratio (ν), anisotropy factor (A), sound velocities, Debye temperature (θ D ) and their pressure-dependent behaviours in the B1 phase.

Preparation and visible-light photocatalysis of hollow rock-salt TiO1−xNx nanoparticles

“…11 However, pure TiO has the rock-salt structure only above 1250 C and it is stable within the wide composition range from TiO 0.51 to TiO 1.26 . 12 This large nonstoichiometry in rock-salt TiO is compensated by randomly distributed vacancies in both Ti and O sites. It is interesting that even stoichiometric TiO 1.0 contains 15% disordered vacancies.…”

“…9 Below the transition temperature, ordering of Ti and O vacancies leads to the slight distortion of the disordered rock-salt structure, resulting in the phase transformation to an ordered monoclinic structure. 9,12 Therefore, rapid quenching from high temperature has been conventionally required to preserve the rock-salt TiO at room temperature. 9,13 Although rock-salt TiO has been successfully prepared by using non-conventional methods such as laser ablation of metal titanium targets in deionized water, mechanochemical synthesis by using titanium and TiO 2 powders, and laser pyrolysis of titanium isopropoxide aerosol, the preparation by the thermal process, i.e., the equilibrium process, below the transition temperature of 1250 C has not been reported yet.…”

Increasing Fatigue Endurance of Hydroxyapatite and Rutile Plasma Sprayed Biocomponents by Controlling Deposition In-Flight Properties

“…The HA and TiO 2 coatings were supposed to have purely elastic properties with a decrease in Young’s modulus by 10% from 0 to 873 K. As both coating materials are of ceramic nature with negligible plasticity, the purely elastic behavior is a valid approximation. The material parameters were transferred from several literature sources and are shown in Table . − …”

Orientation domains in vacancy-ordered titanium monoxide

“…Additionally, the atoms and vacancies occupy the corresponding sites randomly, while both sublattices exhibit cubic symmetry. Structural vacancies are frequently found in TiO x and play an essential role in the relevant magnetic, electrical and thermal properties (Ciftci et al, 2009;Valeeva et al, 2001bValeeva et al, , 2002Banakh et al, 2002;Banus et al, 1972).…”