Related papers: Theoretical study on RbCl crystal with M\"{o}bius …
Lattice dynamical methods used to predict phase transformations in crystals typically deal with harmonic phonon spectra and are therefore not applicable in important situations where one of the competing crystal structures is unstable in…
A study of temperature dependences of the upper critical field B_{c2}(T) and surface impedance Z(T)=R(T)+iX(T) in Ba_{1-x}K_xBiO_3 single crystals that have transition temperatures in the range 6 < T_c < 32 K (roughly 0.6>x>0.4) reveals a…
It has been revealed by mean-field theories and computer simulations that the nature of the collapse transition of a polymer is influenced by its bending stiffness $\epsilon_{\rm b}$. In two dimensions, a recent analytical work demonstrated…
We study the phase transition of a gas of Rb atoms to quantum degeneracy in the combined potential of a harmonically confining magnetic trap and the periodic potential of an optical lattice. For high optical lattice potentials we observe a…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Site diluted spin-1/2 Ising and spin-1 Blume Capel (BC) models in the presence of transverse field interactions are examined by introducing an effective-field approximation that takes into account the multi-site correlations in the cluster…
Compared to other body-centered cubic (bcc) transition metals Nb has been the subject of fewer compression studies and there are still aspects of its phase diagram which are unclear. Here, we report a combined theoretical and experimental…
We compare three model-free numerical methods for inverting structural data to obtain interaction potentials, namely iterative Boltzmann inversion (IBI), test-particle insertion (TPI), and a machine-learning (ML) approach called ActiveNet.…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
We extend previous analysis of data for the melt-nucleus interfacial free energy, $\gamma$, gained from optical experiments on suspensions of charged colloidal spheres, which crystallize with body centred cubic (bcc) crystal structures.…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
Polycrystalline samples of LiBC compounds, which were predicted as possible candidate for high-Tc superconductivity, have been synthesised by a flux method and investigated by means of electrical resistivity and magnetic susceptibility.…
In this study, a variational method for the inverse problem of self-assembly, i.e., a reconstruction of the interparticle interaction potential of a given structure, is applied to three-dimensional crystals. According to the method, the…
As with many parts of the natural sciences, machine learning interatomic potentials (MLIPs) are revolutionizing the modeling of molecular crystals. However, challenges remain for the accurate and efficient calculation of sublimation…
RhBi$_2$ is a polymorphic system that exhibits two distinct phases. RhBi$_2$ in the triclinic phase has been identified as a weak topological insulator with a van Hove singularity point close to the Fermi energy. Thus, triclinic RhBi$_2$ is…
This work reports radiative transition rates and electron impact excitation rate coefficients for levels of the n= 3, 4, 5, 6, 7, 8 configurations of Ca II. The radiative data were computed using the Thomas-Fermi-Dirac central potential…
A semi-empirical equation of state is presented for the liquid rubidium metal. The Lennard-Jones (8.5-4) potential model, which originally has been derived for liquid cesium metal, is found to be suitable for modeling of liquid rubidium…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Langevin dynamics simulations of the vortex matter in the highly-anisotropic high-temperature superconductor Bi$_2$Sr$_2$CaCu$_2$O$_8$ were performed. We introduced point defects as a smoothened distribution of a random potential. Both the…
State-of-the-art {\em ab initio} techniques have been applied to compute the potential energy curves of the (BaRb)$^+$ molecular ion in the Born-Oppenheimer approximation. The long-range coefficients describing the electrostatic, induction,…