Related papers: Microstructure and phase stability within the AlMo…
Achieving a balance between low density, high strength, and good ductility remains a major challenge in the development of structural materials. Ti-based bulk metallic glasses (BMGs) have attracted considerable attention due to their…
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 bonding and stability of MgSi and AlMgSi compounds relevant to AlMgSi alloys is investigated with the use of (L)APW+(lo) DFT calculations. We show that the $\beta$ and $\beta''$ phases found in the precipitation sequence are…
High entropy alloys (HEA) show promise as a new type of high-performance structural material. Their vast degrees of freedom provide for extensive opportunities to design alloys with tailored properties. However, the compositional…
Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
The phase stability of NiAl clusters of nanometer size was studied by using the embedded atom model and Monte Carlo simulation techniques. For temperatures of 500 and 1000 K and for a range of compositions below 70 at.% Al, the equilibrium…
High-entropy alloys (HEAs), as multi-component materials with high configurational entropy, have garnered significant attention as new biomaterials; still, their low yield stress and high elastic modulus need to be overcome for future…
The development of alloys that are hydrogenated and dehydrogenated quickly and actively at room temperature is a challenge for the safe and compact storage of hydrogen. In this study, a new high-entropy alloy (HEA) with AB-type…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
This paper presents the findings of the synthesis of multicomponent (Al, W, Ni, Ti, Nb) alloy coatings from mosaic targets. For the study, a pulsed magnetron sputtering method was employed under different plasma generation conditions:…
For (CoCrFeMn)$_{100-x}$Al$_{x}$ high-entropy alloys, we investigate the phase evolution with increasing Al-content (0 $\le$ x $\le$ 20 at.%). From first-principles theory, the Al-doping drives the alloy structurally from FCC to BCC…
High Entropy Alloys (HEAs) contain near equimolar amounts of five or more elements and are a compelling space for materials design. Great emphasis is placed on identifying HEAs that form a homogeneous solid-solution, but the design of such…
The changes in the electronic properties of the substitutionally disordered MgC(Ni_{1-x}T_{x})_{3} (T=Fe, Co or Cu) alloys are studied using the atomic sphere formulation of the Korringa-Kohn-Rostoker coherent-potential approximation method…
High-pressure X-ray diffraction experiments were performed on Ti-Al-V alloys to investigate the effect of composition on structural stability, focusing on Ti-3Al-2.5V and comparing with pure Titanium and Ti-6Al-4V. Measurements using…
Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…
Recently, high-entropy alloys (HEAs) have attracted wide attention due to their extraordinary materials properties. A main challenge in identifying new HEAs is the lack of efficient approaches for exploring their huge compositional space.…
Mg alloys containing long-period stacking ordered (LPSO) structures exhibit remarkably high tensile yield strength and ductility. They have been found in a variety of ternary Mg systems of the general form Mg-XL-XS, where XL and XS are…
We describe implementation and analysis of a first-principles theory, derived in an earlier work, for the leading terms in an expansion of a Gibbs free energy of a multi-component alloy in terms of order parameters that characterize…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
We report the observation of extraordinarily robust zero-resistance superconductivity in the pressurized (TaNb)0.67(HfZrTi)0.33 high entropy alloy - a new kind of material with a body-centered cubic crystal structure made from five randomly…