相关论文: Hydrogen solubility in zirconium intermetallic sec…
The combination of the configuration interaction method and all-order single-double coupled-cluster technique is used to calculate excitation energies, ionization potentials and static dipole polarizabilities of superheavy elements…
The integrity of irradiated zirconium based nuclear fuel cladding is related to the precipitation of hydrides which is closely connected with the solubility of hydrogen. A review on the development of measurement technologies is given and…
We complement our study on the doping and disorder in Co$_2$MnZ compounds [I. Galanakis \textit{et al.}, Appl. Phys. Lett. \textbf{89}, 042502 (2006) and K. \"Ozdo\~gan \textit{et al.}, Phys. Rev. B \textbf{74}, (2006)] to cover also the…
We investigate the structural stability and magnetic properties of cubic, tetragonal and hexagonal phases of Mn3Z (Z=Ga, Sn and Ge) Heusler compounds using first-principles density-functional theory. We propose that the cubic phase plays an…
Relativistic Hartree-Fock and random phase approximation methods for open shells are used to calculate ionization potentials and static scalar polarizabilities of eight superheavy elements with open $6d$-shell, which include Db, Sg, Bh, Hs,…
Tens of Zr inter-atomic potentials (force fields) have been developed to enable atomic-scale simulations of Zr alloys. These can provide critical insight in the in-reactor behaviour of nuclear fuel cladding and structural components…
Ternary half Heusler alloys are under intense investigations recently towards achieving high thermoelectric figure-of-merit (ZT). Of particular interest is the ZrNiPb based half Heusler (HH) alloy where an optimal value of ZT = 0.7 at 773 K…
Migration of hydrogen and hydride formation under thermal gradient leads to hydrogen redistribution in certain metals. These metals include zirconium, titanium, hafnium and their alloys with tendency to form hydrides. A computational method…
First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…
We study the effect of Zn alloying on the hydrogen desorption properties of Mg(BH$_4$)$_2$ using $\it{ab\ initio}$ simulations. In particular, we investigate formation/reaction enthalpies/entropies for a number of compounds and reactions at…
Hot subluminous stars can be spectroscopically classified as subdwarf B (sdB) and O (sdO) stars. While the latter are predominantly hydrogen deficient, the former are mostly helium deficient. The atmospheres of most sdOs are almost devoid…
We present a systematic study of the low-energy structures of zinc borohydride, a crystalline material proposed for the hydrogen storage purpose. In addition to the previously proposed structures, many new low-energy structures of zinc…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…
We report the discovery of structural phase transitions and superconductivity in the full Heusler compounds $X$Pd$_2$Sn ($X$ = Ti, Zr, Hf), by means of electrical transport, magnetic susceptibility, specific heat and x-ray diffraction…
Studies of nucleosynthesis in neutrino-driven winds from nascent neutron stars show that the elements from Sr through Ag with mass numbers A~88-110 are produced by charged-particle reactions (CPR) during the alpha-process in the winds.…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
Density functional calculations are performed to investigate the experimentally-reported field-induced phase transition in thin-film ZrO2 (J. Muller et al., Nano. Lett. 12, 4318). We find a small energy difference of ~ 1 meV/f.u. between…
We calculate the spectra, electric dipole transition rates and isotope shifts of the super heavy elements Ds (Z=110), Rg (Z=111) and Cn (Z=112) and their ions. These calculations were performed using a recently developed, efficient version…