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Alexander G. Kvashnin

Publications and source records attributed to Alexander G. Kvashnin.

31 records · Page 2Linked to original sources

On Distribution of Superconductivity in Metal Hydrides

Using the data on the superconducting critical temperature ($T_{C}$) for a number of metal hydrides, we found a rule that makes it possible to predict the maximum $T_{C}$ based only on the information about the electronic structure of metal atoms. Using this guiding principle, we explored the hydride systems for which no reliable information existed, predicted new higher hydrides in the K-H, Zr-H, Hf-H, Ti-H, Mg-H, Sr-H, Ba-H, Cs-H, and Rb-H systems at high pressures, and calculated their $T_{C}$. Results of the study of actinides and lanthanides show that they form highly symmetric superhydrides $XH_{7-9}$. However, actinide hydrides do not exhibit high-temperature superconductivity (except Th-H system) and might not be considered as promising materials for experimental studies, as well as all $d^m$-elements with m > 4, including metal hydrides of the noble elements. Designed neural network allowing the prediction of $T_{C}$ of various hydrides shows good accuracy and was used to estimate upper limit for $T_{C}$ of the materials with absence of the data. The developed rule, based on regular behavior of the maximum achievable critical temperature as a function of number of $d+f$ electrons, enables targeted predictions about the existence of new high-$T_{C}$ superconductors.

cond-mat.supr-con↗

High-Temperature Superconductivity in Th-H System at Pressure Conditions

New stable thorium decahydride $Fm\bar{3}m$-$ThH_{10}$, a record high-temperature superconductor with $T_C$ up to 241 K ($-32^{\circ}C$), critical field $H_C$ up to 71T and superconducting gap ${Δ_0}$ = 52 meV at 80-100 GPa was predicted by evolutionary algorithm USPEX. Another phase ${P2_1c}$-$ThH_7$ was found to be a high-temperature superconductor with $T_C$ of 65 K. Analysis of superconducting state was performed within Eliashberg formalism and the dependencies of $H_C(T)$, ${Δ_0}(T)$, $T_C(P)$ together with jump in the specific heat at critical temperature were calculated. Several other new thorium hydrides were predicted to be stable under pressure including $ThH_3$, $Th_3H_{10}$, $ThH_4$, $ThH_6$. Thorium (which has $s^2d^2$ electronic configuration) forms high-$T_C$ polyhydrides similar to those formed by $s^2d^1$ metals (Y-La-Ac). Thorium - is the next member in Mg-Ca-Sc-Y-La-Ac family of elements forming high-$T_C$ superconducting hydrides.

cond-mat.supr-con↗

Stability and magnetism of FeN high-pressure phases

Experimentally discovered compounds in the iron-nitrogen system belong to the low concentration part of the Fe-N phase diagram. In our paper, which is based on ab initio calculations we have studied formation and stability of high-pressure iron mono-nitride phases, and particularly the new magnetic phase with a NiAs-type structure. We have investigated the role of dynamic, thermodynamic and electronic properties, such as electronic correlations and pressure-induced phase stabilisation. We demonstrate that the new hexagonal FeN phase is stable for a wide range of external pressure and it can be formed as a metastable phase at zero pressure. We show that it has relativity small Curie temperature and it may possess a non-collinear magnetism.

cond-mat.mtrl-sci↗

Uranium polyhydrides at moderate pressures: prediction, synthesis, and expected superconductivity

Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at pressures up to 500 GPa using ab initio evolutionary crystal structure prediction. Chemistry of the U-H system turned out to be extremely rich, with 14 new compounds, including hydrogen-rich UH5, UH6, U2H13, UH7, UH8, U2H17, and UH9. Their crystal structures are based on either common f.c.c. or h.c.p. uranium sublattice and unusual H8 cubic clusters. Our high-pressure experiments at 1-103 GPa confirm the predicted UH7, UH8, and three different phases of UH5, raising confidence about predictions of the other phases. Many of the newly predicted phases are expected to be high-temperature superconductors. The highest-Tc superconductor is UH7 predicted to be thermodynamically stable at pressures above 22 GPa (with Tc = 44-54 K) and this phase remains dynamically stable upon decompression to zero pressure (with Tc = 57-66 K).

cond-mat.mtrl-sci↗

Iron superhydrides FeH5 and FeH6: stability, electronic properties and superconductivity

Recently a big number of works devoted to search for new hydrides with record high-temperature superconductivity and at the same time the successful synthesis of potential high-TC superconducting FeH5 was reported. We present a systematic search for stable compounds in the Fe-H system using variable-composition version of the evolutionary algorithm USPEX. All known (FeH, FeH3, FeH5) and several new Fe3H5, Fe3H13 and FeH6 iron hydrides were found to be stable, resulting in a very complex phase diagram with rich structural relationships between phases. We calculate electronic properties of two potentially high-TC FeH5 and FeH6 phases in the pressure range from 150 to 300 GPa. Indeed, hydrogen-rich FeH5 and FeH6 phases were found to be superconducting within Bardeen-Cooper-Schrieffer theory, with TC values of up to 46 K.

cond-mat.supr-con↗

Actinium hydrides $AcH_{10}$, $AcH_{12}$, $AcH_{16}$ as high-temperature conventional superconductors

Stability of numerous unexpected actinium hydrides was predicted via evolutionary algorithm USPEX. Electron-phonon interaction was investigated for the hydrogen-richest and most symmetric phases: R$\overline{3}$m-$AcH_{10}$, I4/mmm-$AcH_{12}$ and P$\overline{6}$m2-$AcH_{16}$. Predicted structures of actinium hydrides are consistent with all previously studied Ac-H phases and demonstrate phonon-mediated high-temperature superconductivity with Tc in the range 204-251 K for R$\overline{3}$m-$AcH_{10}$ at 200 GPa and 199-241 K for P$\overline{6}$m2-$AcH_{16}$ at 150 GPa which was estimated by directly solving of Eliashberg equation. Actinium belongs to the series of d1-elements (Sc-Y-La-Ac) that form high-Tc superconducting (HTSC) hydrides. Combining this observation with p0-HTSC hydrides ($MgH_{6}$ and $CaH_{6}$), we propose that p0- and d1-atoms with low-lying empty orbitals tend to form phonon-mediated HTSC metal polyhydrides.

cond-mat.supr-con↗

Stable reconstruction of the (110) surface and its role in pseudocapacitance of rutile-like RuO2

Surfaces of rutile-like RuO2, especially the most stable (110) surface, are important for catalysis, sensing and charge storage applications. Structure, chemical composition, and properties of the surface depend on external conditions. Using the evolutionary prediction method USPEX, we found stable reconstructions of the (11) surface. Two stable reconstructions, RuO4-(2x1) and RuO2-(1x1), were found, and the surface phase diagram was determined. The new RuO4-(2x1) reconstruction is stable in a wide range of environmental conditions, its simulated STM image perfectly matches experimental data, it is more thermodynamically stable than previously proposed reconstructions, and explains well pseudocapacitance of RuO2 cathodes.

cond-mat.mtrl-sci↗

Computational Search for Novel Hard Chromium-Based Materials

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 metal compounds. Motivated by this, here we explore in detail the binary Cr-B, Cr-C and Cr-N systems using global optimization techniques. Calculated enthalpy of formation and hardness of predicted materials were used for Pareto optimization to define the hardest materials with lowest energy. Our calculations recover all numerous known stable compounds (except $Cr_{23}C_6$ with its large unit cell) and discover a novel stable phase $Pmn2_1$-$Cr_2C$. We resolve the structure of $Cr_2N$ and find it to be of anti-$CaCl_2$ type (space group Pnnm). Many of these phases possess remarkable hardness, but only $CrB_4$ is superhard (Vickers hardness 48 GPa). Among chromium compounds, borides generally possess highest hardnesses and greatest stability. Under pressure, we predict stabilization of a TMDC-like phase of $Cr_2N$, a WC-type phase of CrN, and a new compound $CrN_4$. Nitrogen-rich chromium nitride $CrN_4$ is a high energy-density material featuring polymeric nitrogen chains. In the presence of metal atoms polymerization of nitrogen takes place at much lower pressures: $CrN_4$ becomes stable at 15 GPa.

cond-mat.mtrl-sci↗

Spontaneous graphitization of ultrathin cubic structures: A computational study

Results based on {\em ab initio} density functional calculations indicate a general graphitization tendency in ultrathin slabs of cubic diamond, boron nitride, and many other cubic structures including rocksalt. Whereas such compounds often show an energy preference for cubic rather than layered atomic arrangements in the bulk, the surface energy of layered systems is commonly lower than that of their cubic counterparts. We determine the critical slab thickness for a range of systems, below which a spontaneous conversion from a cubic to a layered graphitic structure occurs, driven by surface energy reduction in surface-dominated structures.

cond-mat.mtrl-sci↗

The influence of size effect on the electronic and elastic properties of diamond films with nanometer thickness

The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy stability linear increases upon increasing of the thickness of proposed structures. All 2D carbon films display direct dielectric band gaps with nonlinear quantum confinement response upon the thickness. Elastic properties of diamanes reveal complex dependence upon increasing of the number of <111> layers. All theoretical results were compared with available experimental data.

cond-mat.mtrl-sci↗

Diamond-Like C2H Nanolayer, Diamane: Simulation of the Structure and Properties

We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers. They constitute a "film" of the <111> diamond with a thickness of less than 1 nm, which is called diamane. The energy characteristics and electron spectra of diamane, graphene, and diamond are calculated using the density functional theory and are compared with each other. The effective Young's moduli and destruction thresholds of diamane and graphene membranes are determined by the molecular dynamics method. It is shown that C2H diamane is more stable than CH graphane, its dielectric "gap" is narrower than the band gap of bulk diamond (by 0.8 eV) and graphane (by 0.3 eV), and is harder and more brittle than the latter.

cond-mat.mes-hall↗

Theoretical Study of Atomic Structure and Elastic Properties of Branched Silicon Nanowires

The atomic structure and elastic properties of Y-silicon nanowire junctions of fork- and bough-types were theoretically studied and effective Young modulus were calculated using the Tersoff interatomic potential. In the final stages of bending, new bonds between different parts of the Y-shaped wires are formed. It was found that the stiffness of the nanowires considered can be compared with the stiffness of carbon nanotube Y-junctions.

cond-mat.mes-hall↗

Theoretical Study of Elastic Properties of SiC nanowires of Different Shapes

The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface reconstruction with splitting of the wire geometry to hexagonal (surface) and cubic (bulk) phases. Theoretical calculations of effective Young's modulus and strain energies allowed us to explain the key experimental data of the SiC nanowires of different types.

cond-mat.mtrl-sci↗