Abstract
A calculation program based on the density functional theory (DFT) is applied to study the structural, mechanical, and electronic properties of TiV alloys with symmetric structure under high pressure. We calculate the dimensionless ratio, elastic constants, shear modulus, Young’s modulus, bulk modulus, ductile-brittle transition, material anisotropy, and Poisson’s ratio as functions of applied pressure. Results suggest that the critical pressure of structural phase transition is 42.05 GPa for the TiV alloy, and structural phase transition occurs when the applied pressure exceeds 42.05 GPa. High pressure can improve resistance to volume change, as well as the ductility and atomic bonding, but the strongest resistances to elastic and shear deformation occur at P = 5 GPa for TiV alloy. Furthermore, the results of the density of states (DOS) indicate that the TiV alloy presents metallicity. High pressure disrupts the structural stability of the TiV alloy with symmetry, thereby inducing structural phase transition.
Highlights
TiV alloys with high gravimetric and volumetric hydrogen storage capacities have been widely regarded as important hydrogen storage materials [1,2,3,4]
Yu et al [6] studied the hydrogen storage performance of a single body-centered cubic (BCC) phase Ti-40V-10Cr-10Mn alloy, and results indicated that the largest hydrogen absorption capacity of the Ti–V–Cr–Mn alloy can reach 4.2 wt%, exceeding that of other hydrogen storage alloys, such as rare-earth (RE), Ti, and Zr-based alloys
Prior to studying the various properties of the TiV alloy, the most stable crystal structure of the alloy was first obtained, and the E − V data of total energy E with respect to volume V were calculated, TiV alloy was first obtained, and the E − V data of total energy E with respect to volume V. They were accurately fitted by the Birch–Murnaghan equation of state [19], as shown in were calculated, and they were accurately fitted by the Birch–Murnaghan equation of state [19], Figure 2, where the variation ranges of volume V are from 0.9 V0 to 1.1 V0
Summary
TiV alloys with high gravimetric and volumetric hydrogen storage capacities have been widely regarded as important hydrogen storage materials [1,2,3,4]. Iba and Akiba [5] reported TiV–Mn alloys with multiphase nanostructures of body-centered cubic (BCC) and C14-type Laves phases, which had a large hydrogen capacity and excellent desorbing properties. They revealed that the improved hydrogen sorption properties were attributed to the generation of multiphase nanostructures. Computes in systematically detail the some variables with of respect to thefunctional different properties of the TiV alloy with symmetry within the frame the density pressures, such the dimensionless ratio,variables elastic with constants, modulus, ductile–brittle theory (DFT). As computes in detail the some respect elastic to the different pressures, such as transition, anisotropy and Poisson’s ratio, along ductile–brittle with electronic properties. Forhydrogen the development and application of TiV alloys in the area of hydrogen storage materials
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