Unified description of 6^6Li structure and deuterium-4^4He dynamics with chiral two- and three-nucleon forces

Prototype for the study of weakly bound projectiles colliding on stable targets, the scattering of deuterium ($d$) on $^4$He ($\alpha$) is an important milestone in the search for a fundamental understanding of low-energy reactions. At the same time, it is also important for its role in the Big-bang nucleosynthesis of $^6$Li and applications in the characterization of deuterium impurities in materials. We present the first unified {\em ab initio} study of the $^6$Li ground state and $d$-$^4$He elastic scattering using two- and three-nucleon forces derived within the framework of chiral effective field theory. The six-nucleon bound-state and scattering observables are calculated by means of the no-core shell model with continuum. %and are compared to available experimental data. We analyze the influence of the dynamic polarization of the deuterium and of the chiral three-nucleon force, and examine the role of the continuum degrees of freedom in shaping the low-lying spectrum of $^6$Li. We find that the adopted Hamiltonian correctly predicts the binding energy of $^6$Li, yielding an asymptotic $D$- to $S$-state ratio of the $^6$Li wave function in $d+\alpha$ configuration of $-0.027$ in agreement with the value determined from a phase shift analysis of $^6$Li+$^4$He elastic scattering, but overestimates the excitation energy of the first $3^+$ state by $350$ keV. The bulk of the computed differential cross section is in good agreement with data.Comment: 5 pages, 5 figure

Finite temperature behavior of impurity doped Lithium cluster {\em viz} Li6_6Sn

We have carried out extensive isokinetic {\it ab initio} molecular dynamic simulations to investigate the finite temperature properties of the impurity doped cluster Li$_6$Sn along with the host cluster Li$_7$. The data obtained from about 20 temperatures and total simulation time of at least 3 ns is used to extract thermodynamical quantities like canonical specific heat. We observe a substantial charge transfer from all Li atoms to Sn which inturn weakens the Li-Li bonds in Li$_6$Sn compared to the bonds in Li$_7$. This weakening of bonds changes the finite temperature behavior of Li$_6$Sn significantly. Firstly, Li$_6$Sn becomes liquid-like around 250 K, a much lower temperature than that of Li$_7$ ($\approx$~425 K). Secondly, an additional quasirotational motion of lithium atoms appears at lower temperatures giving rise to a shoulder around 50 K in the specific heat curve of Li$_6$Sn. The peak in the specific heat of Li$_7$ is very broad and the specific heat does not show any premelting features.Comment: 16 pages, 10 figures Submitted to J. Chem. Phy

Geometric, electronic properties and the thermodynamics of pure and Al--doped Li clusters

The first--principles density functional molecular dynamics simulations have been carried out to investigate the geometric, the electronic, and the finite temperature properties of pure Li clusters (Li$_{10}$, Li$_{12}$) and Al--doped Li clusters (Li$_{10}$Al, Li$_{10}$Al$_2$). We find that addition of two Al impurities in Li$_{10}$ results in a substantial structural change, while the addition of one Al impurity causes a rearrangement of atoms. Introduction of Al--impurities in Li$_{10}$ establishes a polar bond between Li and nearby Al atom(s), leading to a multicentered bonding, which weakens the Li--Li metallic bonds in the system. These weakened Li--Li bonds lead to a premelting feature to occur at lower temperatures in Al--doped clusters. In Li$_{10}$Al$_2$, Al atoms also form a weak covalent bond, resulting into their dimer like behavior. This causes Al atoms not to `melt' till 800 K, in contrast to the Li atoms which show a complete diffusive behavior above 400 K. Thus, although one Al impurity in Li$_{10}$ cluster does not change its melting characteristics significantly, two impurities results in `surface melting' of Li atoms whose motions are confined around Al dimer.Comment: 9 pages, 7 figure