Related papers: Clarifying the Ti-V Phase Diagram Using First-Prin…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform for applications in quantum technology as some of these defects, e.g. vanadium (V), allow for optical emission in one of the telecom bands. For other defects it…
Materials composed of elements from the third and fifth columns of the periodic table display a very rich behavior, with the phase diagram usually containing a metallic liquid phase and a polar semiconducting solid. As a consequence, it is…
Compared to traditional superhard materials with high electron density and strong covalent bonds, alloy materials mainly composed of metallic bonding structures typically have great toughness and lower hardness. Breaking through the limits…
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory,…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
The "titanium fire" as produced during high pressure and friction is the major failure scenario for aero-engines. To alleviate this issue, Ti-V-Cr and Ti-Cu-Al series burn resistant titanium alloys have been developed. However, which burn…
A combinatorial approach is employed to investigate the atomic and electronic structures of a metal vacancy in titanium carbide. It turns out that the usual relaxed geometry of the vacancy is just a metastable state representing a local…
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…
Tungsten-based low-activation high-entropy alloys are possible candidates for next-generation fusion reactors due to their exceptional tolerance to irradiation, thermal loads, and stress. We develop an accurate and efficient machine-learned…
The phase separation behaviors from the single B2 ordered phase into the two separate B2 and L2$_1$ ordered phases in the X-Al-Ti (X: Fe, Co, and Ni) alloys are analyzed using the cluster variation method (CVM) with the interaction energies…
The thermodynamic properties of the Zr-Nb alloy are investigated at temperatures below 890 K with ab initio calculations. The solution energies of the bcc Nb-rich and hcp Zr-rich solid solutions obtained within the framework of density…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
A novel phase field method is proposed to model the continuous transition of binary fluids exhibiting temperature sensitive miscibility gap, from immiscible state to miscible state via partially miscible states. The model is employed to…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
Solid solutions, structurally ordered but compositionally disordered mixtures, can form for salts, metals, and even organic compounds. The NaCl-KCl system forms a solid solution at all compositions between 657{\deg}C and 505{\deg}C. Below 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…
Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes…
Developing data-driven machine-learning interatomic potentials for materials containing many elements becomes increasingly challenging due to the vast configuration space that must be sampled by the training data. We study the learning…
Ordinary superconductors are widely assumed insensitive to small concentrations of random nonmagnetic impurities, whereas strong disorder suppresses superconductivity, ultimately leading to a superconductor-insulator transition. In between…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…