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A comprehensive thermochemical database is constructed based on high-throughput first-principles phonon calculations of over 3000 atomic structures in Ni, Fe, and Co alloys involving a total of 26 elements including Al, B, C, Cr, Cu, Hf,…
As a possible mechanism of the $\gamma-\alpha$ phase transition in pristine cerium a change of the electronic density from a disordered state with symmetry Fm-3m to an ordered state Pa-3 has been proposed. Here we include on-site and inter-…
We study the thermodynamics and phase stability of the AlTiVNb and AlTiCrMo refractory high-entropy superalloys using a combination of \textit{ab initio} electronic structure theory -- namely a concentration wave analysis -- and atomistic…
The bilayers of Transition Edge Sensors (TESs) are often modified with additional normal-metal features such as bars or dots. Previous device measurements suggest that these features improve performance, reducing electrical noise and…
We report resonant X-ray scattering measurements on the orbitally-degenerate triangular metallic antiferromagnet 2H-AgNiO2 to probe the spontaneous transition to a triple-cell superstructure at temperatures below 365 K. We observe a strong…
Due to their remarkable mechanical and chemical properties, Ti-Al based materials are attracting considerable interest in numerous fields of engineering, such as automotive, aerospace, and defense. With their low density, high strength, and…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
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…
The present study investigates the partial substitutions of Mn and Cu for Fe in the TiFe-system to gain better understanding of the role of elemental substitution on its hydrogen storage properties. The TiFe0.88-xMn0.02Cux (x = 0, 0.02,…
First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z= Al/Si) novel quaternary Heusler alloys. Y-type III atomic configuration is…
We report the results of magnetic, heat-capacity, electrical and magnetoresistance measurements on Ho4RhAl and Er4RhAl, characterized by 3 sites for rare-earths (R). Antiferromagnetic ordering sets in at (T_N =) about 8.8 and 4.0 K…
Several topological electronic materials have been theoretically predicted, leading to a comprehensive catalog systematically characterized by their band crossings. Researchers have attempted to experimentally verify the topological nature…
We investigate the temperature evolution of the structural parameters of potential ferrotoroidic LiFeSi2O6 compound across structural and magnetic phase transitions. The structural transition (TS)is around 220K and the paramagnetic to…
We investigate the thermoelectric properties of CaAl$_2$Si$_2$-type Zintl phase compounds $AB_2X_2$ ($A$ = Mg, Ca, Sr, Ba, $B$ = Mg, Zn, Cd, and $X$ = P, As, Sb) using first principles band calculations within the Boltzmann transport theory…
We report the structural and magnetic phase transitions of triclinic Ca10(FeAs)10(Pt3As8). High-resolution X-ray powder diffraction reveals splitting of the in-plane (a,b) lattice parameters at Ts ~ 120 K. Platinum-doping weakens the…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Using density functional theory (DFT) based first principles calculations, we show that the preferred interfacial plane orientation relationship is determined by the strength of bonding at the interface. The thermodynamic stability, and the…
An unusual successive phase transition from superconducting (SC) to antiferromagnetic (AF) phases was discovered via ^{75}As and ^{27}Al nuclear magnetic resonance (NMR) in (Fe_2As_2)(Ca_6(Al, Ti)_4O_y) with four (Al, Ti)O layers…
Exchange bias-like effect observed in the intermetallic compound TbFeAl, which displays a magnetic phase transition at $T^h_c \approx$ 198~K and a second one at $T^l_c \approx$ 154~K, is reported. {\em Jump}-like features are observed in…
The electronic properties relevant to the superconductivity are reported for bulk Ta-Hf and Ta-Zr body centered cubic alloys, in large part to determine whether their properties are suitable for potential use in superconducting qbits. The…