Related papers: Thermodynamic Stability of Mg-based Ternary Long-P…
Disordered rock-salt with Li-excess (DRX) cathode phases within the Li-Mn-Ti-O (LMTO) composition space have recently been extensively studied, as they promise to deliver exceptional energy density at low cost in Li-ion batteries. The…
Ternary C_{x}N_{y}O_{z} compounds are actively researched as novel high energy density and ultrahard materials. Although some synthesis work has been performed at ambient conditions, very little is known about the high pressure chemistry of…
We present theoretical study of ordering phenomena in binary $C_{1-x}B_{x}$, $C_{1-x}N_{x}$ and ternary $B_{x}C_{1-x-y}N_{y}$ alloys forming two-dimensional, graphene-like systems. For calculating energy of big systems (20 000 atoms in the…
Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure…
We investigate thermodynamic behaviors of dilute Mg-Zn-Y ternary alloys to form a unique solute-enriched stacking-fault (SESF), which is an intrinsic-II type stacking-fault (I2-SF) enriched by the Zn and Y atoms and represents the…
The electronic band structures of the new superconducting (with T_c up to 7.7K) ternary silicides M(A_{0.5}Si_{0.5})_2 (M= Ca, Sr, Ba; A= Al, Ga) in the AlB_2-type structure have been investigated using the full-potential LMTO method. The…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
We provide strong numerical evidence for a hidden multihyperuniform long-range order (MHLRO) in SiGeSn medium-entropy alloys (MEAs), in which the normalized infinite-wavelength composition fluctuations for all three atomic species are…
Computational searches for stable and metastable structures of water ice and other H:O compositions at TPa pressures have led us to predict that H$_2$O decomposes into H$_2$O$_2$ and a hydrogen-rich phase at pressures of a little over 5…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
We have studied the problem of phase stability in NiPt alloy system. We have used the augmented space recursion based on the TB-LMTO as the method for studying the electronic structure of the alloys. In particular, we have used the…
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, Na prefer…
The recent high-pressure experimental discovery of superconductivity in (La,Y)H$_{10}$, (La,Ce)H$_{9}$, (La,Ce)H$_{10}$, (Y,Ce)H$_{9}$, and (La,Nd)H$_{10}$ shows that the ternary rare-earth clathrate hydride can be promising candidate for…
By devising a novel framework, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr, Ba) metals in the he boron-rich Mg-B system. The study is based on first-principle…
Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
The binary Re$_{1-x}$Mo$_x$ alloys, known to cover the full range of solid solutions, were successfully synthesized and their crystal structures and physical properties investigated via powder x-ray diffraction, electrical resistivity,…
The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate…
Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…