相关论文: Ordered C vacancies in titanium carbides: a correl…
Platinum oxides are vital catalysts, but their limited thermal stability hinders applications. Recent studies have uncovered a structural transition in two-dimensional platinum oxides that significantly enhances their thermal resilience by…
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…
By means of synchrotron X-ray diffraction, we studied the effect of high pressure, P, up to 13 GPa on the room temperature crystal structure of superconducting CaC6. In this P range, no change of the pristine space group symmetry,…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
We consider both theoretically and experimentally self-organization process of quasi-equilibrium steady-state condensation of sputtered substance in accumulative ion-plasma devices. The self-organization effect is shown to be caused by…
In recent years, higher-order topological phases have attracted great interest in various fields of physics. These phases have protected boundary states at lower-dimensional boundaries than the conventional first-order topological phases…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
There has been considerable interest in chalcogenide alloys with high concentrations of native vacancies that lead to properties desirable for thermoelectric and phase-change materials. Recently, vacancy ordering has been identified as the…
The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a strong repulsion when the solute atoms are located in the…
Silicon suboxide is currently considered as a unique candidate for lithium ion batteries anode materials due to its considerable capacity. However, no adequate information exist about the role of oxygen content on its performance. To this…
Disorder-induced ordering and unprecedentedly high radiation tolerance in $\gamma$-phase of gallium oxide is a recent spectacular discovery at the intersection of the fundamental physics and electronic applications. Importantly, by far,…
The hydrodynamics of crystals with vacancies is developed on the basis of local-equilibrium thermodynamics, where the chemical potential of vacancies plays a key role together with a constraint relating the concentration of vacancies to the…
We model the quasicrystal-related structure CaCd$_6$, a bcc packing of icosahedral clusters containing tetrahedra which undergo orientational orderings at T<100 K. We use general schemes to evaluate an effective Hamltonian for…
The electronic phase diagrams of many highly correlated systems, and in particular the cuprate high temperature superconductors, are complex, with many different phases appearing with similar-sometimes identical-ordering temperatures even…
Exploring structural order in disordered systems including liquids and glasses is an intriguing but challenging issue in condensed matter physics. Here we construct a new parameter based on the angular distribution function of particles and…
Time crystals are many-body systems whose ground state spontaneously breaks time-translation symmetry and thus exhibits long-range spatiotemporal order and robust periodic motion. Using hydrodynamics, we have recently shown how an…
High temperature superconductors have in common that they consist of parallel planes of copper oxide separated by layers whose composition can vary. Being ceramics, the cuprate superconductors are poor conductors above the transition…
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…
Ordering of mobile defects in functional materials can give rise to fundamentally new phases possessing ferroic and multiferroic functionalities. Here we develop the Landau theory for strain induced ordering of defects (e.g. oxygen…
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…