Related papers: Ab initio modeling of TWIP and TRIP effects in $\b…
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…
A medium Mn steel of composition Fe-4.8Mn-2.8Al-1.5Si-0.51C (wt.\%) was processed to obtain two different microstructures representing two different approaches in the hot rolling mill, resulting in equiaxed vs. a mixed equiaxed and lamellar…
Metastable alloys, such as $\beta$-phase titanium (Ti) alloys with a body-centered cubic (BCC) lattice, can exhibit exceptional mechanical properties through the interplay of multiple deformation mechanisms -- diffusionless phase…
A new $\beta$-metastable Ti-alloy is designed with the aim to obtain a TWIP alloy but positioned at the limit between the TRIP/TWIP and the TWIP dominated regime. The designed alloy exhibits a large ductility combined with an elevated and…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
The phase stability and transformation between hexagonal close-packed (hcp) {\alpha}-phase and body-centered cubic (bcc) \b{eta}-phase in titanium (Ti) alloys are critical to their mechanical properties and manufacturing processes for…
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…
In this progress report we present a new approach to the ab-initio guided bottom up design of beta-Ti alloys for biomedical applications using a quantum mechanical simulation method in conjunction with experiments. Parameter-free density…
The structure and thermodynamic properties of Ti$_x$(HfNbTaZr)$_{(1-x)/4}$ from Refractory High Entropy multicomponent Alloys to pure titanium are investigated employing comprehensive MCSQS realizations of the disordered atomic structure…
In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys, it is important to establish predictive design strategies and use computation-aided methods. In the present work, we demonstrated…
First principles calculations are used to study the preferential occupation of ternary alloying additions into the binary Ti-Al phases, namely $\gamma$-TiAl, $\alpha_2$-Ti$_3$Al, $\beta_{\mathrm{o}}$-TiAl, and B19-TiAl. While the early…
This study examines the influence of niobium and oxygen on phase stability, crystal structure, and martensitic transformation pathways in Ti-Nb-O alloys. A series of Ti-(8-28)Nb-(0-3)O (at.%) alloys were prepared and solution-treated in the…
High-density and nanosized deformation twins in face-centered cubic (fcc)materials can effectively improve the combination of strength and ductility. However, the microscopic dislocation mechanisms enabling a high twinnability remain…
Component failure due to cold dwell fatigue of titanium and its alloys is a long-standing problem which has significant safety and economic implications to the aviation industry. This can be addressed by understanding the governing…
Under high pressures, phase transition, as well as deformation twins, are constantly reported in many BCC metals, whose interactions are of fundamental importance to understand strengthen mechanism of these metals under extreme conditions.…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
Three novel precipitation strengthened bcc alloys which exhibit a smooth microstructural gradient with composition have been fabricated in bulk form by induction casting. All three alloys are comprised of a mixture of disordered A2-(Fe, Cr)…
Increasing attention is being paid to $\alpha$$_2$ Ti$_3$(Al,Sn) precipitation from the $\alpha$ phase of titanium alloys owing to its effect on slip band formation, localisation and the implications for fatigue performance in jet engine…
The details of the temper embrittlement mechanism in steels caused by impurities are unknown. Especially from an atomistic point of view, there are still open questions regarding their interactions with alloying elements such as Ni, Cr, and…