Abstract
In this paper, an in-depth theoretical study on some physical properties of Ti0.5Ta0.5 alloy with systematic symmetry under high pressure is conducted via first-principles calculations, and relevant physical parameters are calculated. The results demonstrate that the calculated parameters, including lattice parameter, elastic constants, and elastic moduli, fit well with available theoretical and experimental data when the Ti0.5Ta0.5 alloy is under T = 0 and P = 0 , indicating that the theoretical analysis method can effectively predict the physical properties of the Ti0.5Ta0.5 alloy. The microstructure and macroscopic physical properties of the alloy cannot be destroyed as the applied pressure ranges from 0 to 50GPa, but the phase transition of crystal structure may occur in the Ti0.5Ta0.5 alloy if the applied pressure continues to increase according to the TDOS curves and charge density diagram. The value of Young’s and shear modulus is maximized at P = 25 GPa . The anisotropy factors A ( 100 ) [ 001 ] and A ( 110 ) [ 001 ] are equal to 1, suggesting the Ti0.5Ta0.5 alloy is an isotropic material at 28 GPa, and the metallic bond is strengthened under high pressure. The present results provide helpful insights into the physical properties of Ti0.5Ta0.5 alloy.
Highlights
Ti alloys have many outstanding properties, including high strength, low density, corrosion resistance, thermostability, and superior biocompatibility, and are extensively applied into aerospace, marine, chemical, and biological fields [1,2,3,4,5]
Via the powder metallurgy method, Dercz et al [11] evaluated the possibilities of synthesis of porous Ti-50Ta alloys; the microstructure and porosity of Ti-50 Ta alloys were greatly affected by the sintering time, and the corrosion resistance of sintered Ti-50 Ta alloys was better than that of pure Ti or Ta
Sing et al [12] reported that TiTa alloy was composed of β phase with the help of its rapid solidification and stabilizing effect, and the strength was higher with respect to pure Ti and Ti6Al4V
Summary
Ti alloys have many outstanding properties, including high strength, low density, corrosion resistance, thermostability, and superior biocompatibility, and are extensively applied into aerospace, marine, chemical, and biological fields [1,2,3,4,5]. Plenty of studies on TiTa alloys were mainly from the contributions of two parts: (i) one part from untransformed α and coexisting β phases, carried out by others (ii) another part from[14,15,16,17]. On the basis of TiTa the above plenty of out physical properties of Ti0.5Ta0.5 alloy were revealed plenty of studies on alloys studies, were carried by others [14,15,16,17]. 0.5Ta0.5 alloy in the frame of density functional theory (DFT), and the aim ofphysical this paper is to applyinthe calculations to investigate the high-pressure physical related physical parameters are computed to density reveal the relationships between parameters and properties in Ti0.5 Ta0.5 alloy in the frame of functional theory (DFT), these and related physical applied pressure acting on.
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