Related papers: Structure, Stability and Mechanical Properties of …
Two atomic models of non-stoichiometric metal diborides M$_{1-x}$B$_2$ are now assumed: (i) the presence of cation vacancies and (ii) the presence of 'super-stoichiometric' boron which is placed in cation vacancy site. We have performed…
Nitrides, carbides and borides of transition metals are an attractive class of hard materials. Our recent preliminary explorations of the binary chemical compounds indicated that chromium-based materials are among the hardest transition…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
Two-dimensional boron structures, due to the diversity of properties, attract great attention because of their potential applications in nanoelectronic devices. A series of \ce{TiB_x} ($4\leq x \leq 11$) monolayers are efficiently…
Structure of the morphotropic phase and the phase coexistence region has been investigated in (1-x)Bi(Mg1/2Zr1/2)O3-xPbTiO3 ceramics. The structure is cubic with space group Pm3m for the compositions with x<0.57 and tetragonal with space…
We report a characterization of the relative stability and structural behavior of various micellar crystals of an athermal model of AB-diblock copolymers in solution. We adopt a previously devel- oped coarse-graining representation of the…
By means of ab initio calculations within the density functional theory, we have found that B80 fullerenes can condense to form stable face-centered-cubic fcc solids. It is shown that when forming a crystal, B80 cages are geometrically…
Spontaneous self-assembly of hard convex polyhedra are known to form orientationally disordered crystalline phases, where particle orientations do not follow the same pattern as the positional arrangement of the crystal. A distinct type of…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
Electron capture and beta-minus decay are the dominant decay processes during the late phases of the evolution of heavy stars. Previous simulation results show that weak rates on isotopes of Molybdenum (Mo) have a meaningful contribution…
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…
Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals.…
Amorphous materials exhibit various characteristics that are not featured by crystals and can sometimes be tuned by their degree of disorder (DOD). Here, we report results on the mechanical properties of monolayer amorphous carbon (MAC) and…
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…
Structural phase transitions in the organic inorganic metal halide perovskites are driven via rearrangement of methylammonium cation and distortion in the PbX6 octahedra. Compositional tuning is usually incorporated for suppression of the…
In continuation of our work in [A.P. Gantapara et al., Phys. Rev. Lett. 111, 015501 (2013)], we investigate here the thermodynamic phase behavior of a family of truncated hard cubes, for which the shape evolves smoothly from a cube via a…
Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…
Two-dimensional boron monolayer (borophene) stands out from the two-dimensional atomic layered materials due to its structural flexibility, tunable electronic and mechanical properties from a large number of allotropic materials. The…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…