First-principles study of electronic structures and stability of body-centered cubic Ti–Mo alloys by special quasirandom structures
نویسندگان
چکیده
The electronic structures and structural properties of body-centered cubic Ti-Mo alloys were studied by first-principles calculations. The special quasirandom structures (SQS) model was adopted to emulate the solid solution state of the alloys. The valence band electronic structures of Ti-Mo and Ti-Mo-Fe alloys were measured by hard x-ray photoelectron spectroscopy. The structural parameters and valence band photoelectron spectra were calculated using first-principles calculations. The results obtained with the SQS models showed better agreement with the experimental results than those obtained using the conventional ordered structure models. This indicates that the SQS model is effective for predicting the various properties of solid solution alloys by means of first-principles calculations.
منابع مشابه
3(111) grain boundary of body-centered cubic Ti-Mo and Ti-V alloys: First-principles and model calculations
The energetics and atomic structures of 3[11̄0](111) grain boundary (GB) of body-centered cubic (bcc) Ti-Mo and Ti-V alloys are investigated using density-functional-theory calculations and virtual crystal approximation. The electron density in bcc structure and the atomic displacements and excess energy of the GB are correlated to bcc-ω phase stability. Model calculations based on pairwise inte...
متن کاملThermodynamic properties of binary HCP solution phases from special quasirandom structures
Three different special quasirandom structures (SQS) of the substitutional hcp A1−xBx binary random solutions (x = 0.25, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site correlation functions corresponding to perfectly random hcp solutions at those compositions. Due to the relatively small size of the generated structures, they can be used ...
متن کاملCooperative effect of silicon and other alloying elements on creep resistance of titanium alloys: insight from first-principles calculations
Creep resistance is one of the key properties of titanium (Ti) alloys for high temperature applications such as in aero engines and gas turbines. It has been widely recognized that moderate addition of Si, especially when added together with some other elements (X), e.g., Mo, significantly improves the creep resistance of Ti alloys. To provide some fundamental understandings on such a cooperati...
متن کاملElectronic structure and magnetism of Fe1ÀxPdx alloys
An ab initio linearized augmented plane-wave method has been employed to calculate the electronic and magnetic structures of both face-centered-cubic and body-centered-cubic Fe12xPdx alloys with x50.25, 0.50, and 0.75, respectively. Decreasing the Pd content in Fe12xPdx alloy from x51, the magnetic ordering of fcc Fe12xPdx changes from paramagnetism to ferromagnetism, ferrimagnetism, and finall...
متن کاملCu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures
The classic metallurgical systems—noble-metal alloys—that have formed the benchmark for various alloy theories are revisited. First-principles fully relaxed general-potential linearized augmented plane-wave ~LAPW! total energies of a few ordered structures are used as input to a mixed-space cluster expansion calculation to study the phase stability, thermodynamic properties, and bond lengths in...
متن کامل