Related papers: Thermodynamic Stability of Mg-based Ternary Long-P…
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
The identification of materials supporting complex, tunable magnetic order at ambient temperatures is foundational to the development of new magnetic device architectures. We report the design of Mn2XY tetragonal inverse Heusler alloys that…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…
Thermoelectric materials based on earth-abundant and non-toxic elements are very useful in cost-effective and eco-friendly waste heat management systems. The constituents of SrGaSnH are earth-abundant and non-toxic, thus we have chosen…
Entropy-stabilized oxides (ESOs), driven by high configurational entropy, have gained phenomenological research interest due to their potential for tailoring structure property relationships. However, the chemical short range ordering (SRO)…
The electronic and energy properties of beta-Si3N4 (a), Si{6-x}AlxOxN{8-x} (b) and the hypothetical ordered solid solutions Si{6-x}MgxO{2x}N{8-2x} (c), Si{6-x}MgxOxN{8-2x}Sx (d), Si{6-x}MgxOxN{8-x} (e), Si{6-x}Mg{x/2}Al{x/2}OxN{8-x} (f) are…
In this study, we investigated the oxidation of the Mg-11Y-1Al alloy at 500{\deg}C in an Ar-20%O2 environment. Multiscale analysis showed the network-like long-period stacking ordered (LPSO) phase transformed into needle-like LPSO and…
Coherent topologically close-packed nanoplates in magnesium alloys can effectively improve strength and creep resistance.However, the formation mechanisms of several metastable TCP nanoplates remain unclear, and the traditional…
Mg-Ti alloys have uncommon optical and hydrogen absorbing properties, originating from a "spinodal-like" microstructure with a small degree of chemical short-range order in the atoms distribution. In the present study we artificially…
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and…
Fe-Co alloys with induced tetragonal strain are promising materials for rare-earth-free permanent magnets. However, as ultrathin-film studies have shown, tetragonal Fe-Co structures tend to a rapid relaxation toward a cubic structure as the…
High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…
High-dielectric constant and wide band gap oxides have important technological applications. The crystalline oxide polymorphs having lattice constant compatibility to silicon are particularly desirable. One recently reported candidate is…
Using ab initio evolutionary simulations, we explore all the possible stoichiometries for Mg-O system at pressures up to 850 GPa. In addition to MgO, our calculations find that two extraordinary compounds MgO2 and Mg3O2 become…
We report for the first time the magnetic structure of the high entropy oxide $(Mg_{0.2}Co_{0.2}Ni_{0.2}Cu_{0.2}Zn_{0.2})O$ using neutron powder diffraction. This material exhibits a sluggish magnetic transition but possesses a long-range…
We investigate the superconducting ternary lithium borohydride phase diagram at pressures of 0 and 200$\,$GPa using methods for evolutionary crystal structure prediction and linear-response calculations for the electron-phonon coupling. Our…
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…
While lean Mg-Zn-Ca alloys are promising materials for temporary implants, questions remain on the impact of Zn and Ca. In this context, the precipitation in Mg-1.5Zn-0.25Ca (ZX20, in wt.%) was investigated upon linear heating from about…