相关论文: Formation and Stability of Ordered and Disordered …
Calcium carbonate plays a crucial role in the global carbon cycle, and its phase diagram has always been of significant scientific interest. In this study, we used molecular dynamics (MD) to investigate several structural phase transitions…
Boron Carbide exhibits a broad composition range, implying a degree of intrinsic substitutional disorder. While the observed phase has rhombohedral symmetry (space group R3(bar)m), the enthalpy minimizing structure has lower, monoclinic,…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
A new and known barium cerates doped by In and Ga were synthesized in air at 1700 K. The synthesis was performed by solid state reactions from BaCO3, CeO2, In2O3 or Ga2O3. X-ray diffraction profiles of the powdered samples were obtained…
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,…
We propose a two-stage mechanism for the rotational surface disordering phase transition of a molecular crystal, as realized in C$_{60}$ fullerite. Our study, based on Monte Carlo simulations, uncovers the existence of a new intermediate…
One of the important characteristics of solid-state phase transformations in steels is the choreography of atoms as they traverse the frontier between the parent and the product phases. Some transformations involve a chaotic motion of atoms…
In this article we study the effects of a partial substitution of Ba with the smaller cation Ca in the layered cobaltites YBaCo_2O_{5+\delta} for \delta \approx 0.5. Neutron thermodiffractograms are reported for the compounds…
We show that new silicon crystalline phases, observed in the experiment with the laser-induced microexplosions inside silicon crystals (Rapp et al. // Nat. Commun. 6, 7555 (2015)), are all superstructures of a disordered high-symmetry phase…
The spin dimer system $\mathrm{Ba}_{3-x}\mathrm{Sr}_x\mathrm{Cr_2O_8}$ is a solid solution of the triplon Bose-Einstein condensation candidates $\mathrm{Ba_3Cr_2O_8}$ and $\mathrm{Sr_3Cr_2O_8}$. The magnetic intradimer interaction constant…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
We report here the observation of a surprising phenomenon consisting in a oscillating phase transition which appears in a binary mixture, PMMA/3-octanone, when this is enlightened by a strongly focused infrared laser beam. PMMA/3-octanone…
Resistivity under pressure and magnetization measurements on Ba$_{1-x}$Sr$_x$VS$_3$ single crystals with 0 $\leq x \leq$ 0.18 and no sulphur deficiency show an abrupt onset of ferromagnetic (FM) order at a critical value $x$=0.07,…
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a…
Using the self-consistent Born approximation, we study a topological phase transition appearing in bulk HgCdTe crystals induced \emph{uncorrelated} disorder due to both randomly distributed impurities and fluctuations in Cd composition. By…
A series of YBa_{2-x}Sr_xCu_4O_8 single crystals was measured to study the influence of site disorder on the transition line Hss(T) between quasi-ordered vortex lattice and highly disordered vortex glass, as well as on the maximum critical…
Configurationally disordered crystalline boron carbide, B$_{4}$C, is studied using first-principles calculations. We investigate both dilute and high concentrations of carbon-boron substitutional defects. For the latter purpose, we suggest…
New metal-ordered manganites RBaMn_{2}O_{6} have been synthesized and investigated in the structures and electromagnetic properties. RBaMn_{2}O_{6} can be classified into three groups from the structural and electromagnetic properties. The…
Pressure-induced transitions from ordered intermetallic phases to substitutional alloys to semi-ordered phases were studied in a series of bismuth tellurides. Using angle-dispersive x-ray diffraction, the compounds Bi4Te5, BiTe, and Bi2Te…