Systematic Improvement of Classical Nucleation Theory

We reconsider the applicability of classical nucleation theory (CNT) to the calculation of the free energy of solid cluster formation in a liquid and its use to the evaluation of interface free energies from nucleation barriers. Using two different freezing transitions (hard spheres and NaCl) as test cases, we first observe that the interface-free-energy estimates based on CNT are generally in error. As successive refinements of nucleation-barrier theory, we consider corrections due to a non-sharp solid-liquid interface and to a non-spherical cluster shape. Extensive calculations for the Ising model show that corrections due to a non-sharp and thermally fluctuating interface account for the barrier shape with excellent accuracy. The experimental solid nucleation rates that are measured in colloids are better accounted for by these non-CNT terms, whose effect appears to be crucial in the interpretation of data and in the extraction of the interface tension from them.Comment: 20 pages (text + supplementary material

Charge density waves and surface Mott insulators for adlayer structures on semiconductors: extended Hubbard modeling

Motivated by the recent experimental evidence of commensurate surface charge density waves (CDW) in Pb/Ge(111) and Sn/Ge(111) sqrt{3}-adlayer structures, as well as by the insulating states found on K/Si(111):B and SiC(0001), we have investigated the role of electron-electron interactions, and also of electron-phonon coupling, on the narrow surface state band originating from the outer dangling bond orbitals of the surface. We model the sqrt{3} dangling bond lattice by an extended two-dimensional Hubbard model at half-filling on a triangular lattice. We include an on-site Hubbard repulsion U and a nearest-neighbor Coulomb interaction V, plus a long-ranged Coulomb tail. The electron-phonon interaction is treated in the deformation potential approximation. We have explored the phase diagram of this model including the possibility of commensurate 3x3 phases, using mainly the Hartree-Fock approximation. For U larger than the bandwidth we find a non-collinear antiferromagnetic SDW insulator, possibly corresponding to the situation on the SiC and K/Si surfaces. For U comparable or smaller, a rich phase diagram arises, with several phases involving combinations of charge and spin-density-waves (SDW), with or without a net magnetization. We find that insulating, or partly metallic 3x3 CDW phases can be stabilized by two different physical mechanisms. One is the inter-site repulsion V, that together with electron-phonon coupling can lower the energy of a charge modulation. The other is a novel magnetically-induced Fermi surface nesting, stabilizing a net cell magnetization of 1/3, plus a collinear SDW, plus an associated weak CDW. Comparison with available experimental evidence, and also with first-principle calculations is made.Comment: 11 pages, 9 figure

Education in mine waste engineering: the experience of "SIGEO" Master's Course

On 19th July 1985 the failure of two tailings dams at the service of a fluorite mine in the Stava Valley (Italy) caused the death of 268 people and severe environmental and socioeconomic damage. Similar accidents have happened in Sgorigrad (Bulgaria, 1966), Aberfan (U.K., 1966), Buffalo Creek (USA, 1972), Aznalcollar (Spain, 1998), Taoshi (China, 2008) and many other places worldwide. The European Union has recognized the seriousness of the problems concerning the management and disposal of mining waste (over 400 million tonnes per year worldwide). With the 2006/21/CE Directive, the EU has urged all member States to carry out censuses, monitoring and consolidation of existing structures under the supervision of qualified experts. These experts should be provided with interdisciplinary knowledge that is difficult to attain during normal degree courses. For this reason, the Trento and Modena-Reggio Emilia Universities and the Turin Polytechnic have set up a post-graduate Master’s Course in “Analysis and Management of Geotechnical Structures”. The article describes the interdisciplinary approach adopted in the course and aims to stimulate the sharing of this initiative among other European Universities

Optimal Energy Dissipation in Sliding Friction Simulations

Non-equilibrium molecular dynamics simulations, of crucial importance in sliding friction, are hampered by arbitrariness and uncertainties in the removal of the frictionally generated Joule heat. Building upon general pre-existing formulation, we implement a fully microscopic dissipation approach which, based on a parameter-free, non-Markovian, stochastic dynamics, absorbs Joule heat equivalently to a semi-infinite solid and harmonic substrate. As a test case, we investigate the stick-slip friction of a slider over a two-dimensional Lennard-Jones solid, comparing our virtually exact frictional results with approximate ones from commonly adopted dissipation schemes. Remarkably, the exact results can be closely reproduced by a standard Langevin dissipation scheme, once its parameters are determined according to a general and self-standing variational procedure

Diffusion in a Random Velocity Field: Spectral Properties of a Non-Hermitian Fokker-Planck Operator

We study spectral properties of the Fokker-Planck operator that describes particles diffusing in a quenched random velocity field. This random operator is non-Hermitian and has eigenvalues occupying a finite area in the complex plane. We calculate the eigenvalue density and averaged one-particle Green's function, for weak disorder and dimension d>2. We relate our results to the time-evolution of particle density, and compare them with numerical simulations.Comment: 4 pages, 2 figure

Spin liquid ground state in a two dimensional non-frustrated spin model

We consider an exchange model describing two isotropic spin-1/2 Heisenberg antiferromagnets coupled by a quartic term on the square lattice. The model is relevant for systems with orbital degeneracy and strong electron-vibron coupling in the large Hubbard repulsion limit, and is known to show a spin-Peierls-like dimerization in one dimension. In two dimensions we calculate energy gaps, susceptibilities, and correlation functions with a Green's Function Monte Carlo. We find a finite spin gap and no evidence of any kind of order. We conclude that the ground state is, most likely, a spin liquid of resonating valence bonds.Comment: 4 pages, 4 figures, Revte