Electronic, dynamical, and thermal properties of ultra-incompressible superhard rhenium diboride: A combined first-principles and neutron scattering study

Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT) calculations and neutron scattering measurements. Our calculated elastic constants ($c_{11}$ = 641 GPa, $c_{12}$ = 159 GPa, $c_{13}$ = 128 GPa, $c_{33}$ = 1037 GPa, and $c_{44}$ = 271 GPa), bulk modulus ($B$ $\approx$ 350 GPa) and hardness ($H$ $\approx$ 46 GPa) are in good agreement with the reported experimental data. The calculated phonon density of states (DOS) agrees very well with our neutron vibrational spectroscopy result. Electronic and phonon analysis indicates that the strong covalent B-B and Re-B bonding is the main reason for the super incompressibility and hardness of ReB$_2$. The thermal expansion coefficients, calculated within the quasi-harmonic approximation and measured by neutron powder diffraction, are found to be nearly isotropic in $a$ and $c$ directions and only slightly larger than that of diamond in terms of magnitude. The excellent agreement found between calculations and experimental measurements indicate that first-principles calculations capture the main interactions in this class of superhard materials, and thus can be used to search, predict, and design new materials with desired properties.Comment: submitted to pr

Sensitivity of neutron to proton ratio toward the high density behavior of symmetry energy in heavy-ion collisions

The symmetry energy at sub and supra-saturation densities has a great importance in understanding the exact nature of asymmetric nuclear matter as well as neutron star, but, it is poor known, especially at supra-saturation densities. We will demonstrate here that the neutron to proton ratios from different kind of fragments is able to determine the supra-saturation behavior of symmetry energy or not. For this purpose, a series of Sn isotopes are simulated at different incident energies using the Isospin Quantum Molecular Dynamics (IQMD) model with either a soft or a stiff symmetry energy for the present study. It is found that the single neutron to proton ratio from free nucleons as well as LCP's is sensitive towards the symmetry energy, incident energy as well as isospin asymmetry of the system. However, with the double neutron to proton ratio, it is true only for the free nucleons. It is possible to study the high density behavior of symmetry energy by using the neutron to proton ratio from free nucleons.Comment: 11 Pages, 9 Figure

Ground-state configuration space heterogeneity of random finite-connectivity spin glasses and random constraint satisfaction problems

We demonstrate through two case studies, one on the p-spin interaction model and the other on the random K-satisfiability problem, that a heterogeneity transition occurs to the ground-state configuration space of a random finite-connectivity spin glass system at certain critical value of the constraint density. At the transition point, exponentially many configuration communities emerge from the ground-state configuration space, making the entropy density s(q) of configuration-pairs a non-concave function of configuration-pair overlap q. Each configuration community is a collection of relatively similar configurations and it forms a stable thermodynamic phase in the presence of a suitable external field. We calculate s(q) by the replica-symmetric and the first-step replica-symmetry-broken cavity methods, and show by simulations that the configuration space heterogeneity leads to dynamical heterogeneity of particle diffusion processes because of the entropic trapping effect of configuration communities. This work clarifies the fine structure of the ground-state configuration space of random spin glass models, it also sheds light on the glassy behavior of hard-sphere colloidal systems at relatively high particle volume fraction.Comment: 26 pages, 9 figures, submitted to Journal of Statistical Mechanic