Related papers: Titanium $\alpha - \omega$ phase transformation pa…
There have existed for a long time a paradigm that TiO phases at ambient conditions are stable only if structural vacancies are available. Using an evolutionary algorithm, we perform an ab initio search of possible zero-temperature…
In order to probe the mechanism of solid-solid phase transformations, we have applied ultrafast shock wave compression (120 picosecond duration) and ultrashort (130 femtosecond) x-ray diffraction at the Linac Coherent Light Source (LCLS) to…
We propose a new direct mechanism for the pressure driven alpha to omega martensitic transformation in pure titanium. A systematic algorithm enumerates all possible mechanisms whose energy barriers are evaluated. A new, homogeneous…
High-pressure torsion (HPT) can facilitate phase transformations in titanium dioxide (TiO2) and stabilize its high-pressure columbite phase, as an active photocatalyst, by shear straining under high pressure. This study aims to understand…
Controlled mechanical loading was applied to Ti-15Mo alloy during annealing at 550 $^\circ$C. Massive formation of the $\omega_{\textrm{iso}}$ phase from the parent $\beta$-phase occurred during annealing at 550 $^\circ$C without external…
Aiming at increasing the yield strength of transformation and twinning induced plasticity (TRIP and TWIP) titanium alloys, a dual-phase $\alpha$/$\beta$ alloy is designed and studied. The composition Ti 7Cr 1.5Sn (wt.%) is proposed, based…
The $\alpha/\beta$ interface is central to the microstructure and mechanical properties of titanium alloys. We investigate the structure, thermodynamics and migration of the coherent and semicoherent Ti $\alpha/\beta$ interfaces as a…
Ductile metals undergo a considerable amount of plastic deformation before failure. Void nucleation, growth and coalescence is the mechanism of failure in such metals. {\alpha}/{\beta} titanium alloys are ductile in nature and are widely…
The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…
The design of next generation \beta-type titanium implants requires detailed knowledge of the relevant stable and metastable phases at temperatures where metallurgical heat treatments can be performed. Recently, a standard specification for…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
We have used a tight-binding model that is fit to first-principles electronic-structure calculations for titanium to calculate quasi-harmonic phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega crystal…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Recent experiments showed the distinct observations on the transition metal ditelluride NiTe$_2$ under pressure: one reported a superconducting phase transition at 12 GPa, whereas another observed a sign reversal of Hall resistivity at 16…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
Ground-state structure is found and pressure-induced phase transitions up to 210 kbar are studied in mercury titanate from first principles within the density functional theory. It is established that the $R3c$ structure experimentally…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…
The ferroelectric phase transition in barium titanate under pressure was studied within the framework of Landau-Ginzburg theory using differential scanning calorimetry. An innovative method for high-sensitive thermal measurements under…