Lattice deformations at martensite-martensite interfaces in Ni-Al

The atomic configurations at macrotwin interfaces between microtwinned martensite plates in $Ni_{65}Al_{35}$ material are investigated using high resolution transmission electron microscopy (HRTEM). The observed structures are interpreted in view of possible formation mechanisms of these interfaces. A distinction is made between cases in which the microtwins, originating from mutually perpendicular \{110\} austenite planes, enclose a final angle larger or smaller than $90^{\circ}$, measured over the boundary. Two different configurations, one with crossing microtwins and the other with ending microtwins producing a step configuration are described. The latter is related with the existence of microtwin sequences with changing variant widths. Although both features appear irrespective of the material’s preparation technique, rapid solidification seems to prefer the step configuration. Depending on the actual case, tapering, bending and tip splitting of the small microtwin variants is observed. Sever lattice deformations and reorientations occur in a region of 5 – 10 nm around the interface while sequences of single plane ledges gradually bending the microtwins are found up to 50 nm away form the interface. These structures and deformations are interpreted in view of the need to accommodate any remaining stresses

Generalization of the density-matrix method to a non-orthogonal basis

We present a generalization of the Li, Nunes and Vanderbilt density-matrix method to the case of a non-orthogonal set of basis functions. A representation of the real-space density matrix is chosen in such a way that only the overlap matrix, and not its inverse, appears in the energy functional. The generalized energy functional is shown to be variational with respect to the elements of the density matrix, which typically remains well localized.Comment: 11 pages + 2 postcript figures at the end (search for -cut here

The Decay Properties of the Finite Temperature Density Matrix in Metals

Using ordinary Fourier analysis, the asymptotic decay behavior of the density matrix F(r,r') is derived for the case of a metal at a finite electronic temperature. An oscillatory behavior which is damped exponentially with increasing distance between r and r' is found. The decay rate is not only determined by the electronic temperature, but also by the Fermi energy. The theoretical predictions are confirmed by numerical simulations

Degenerate ground states and nonunique potentials: breakdown and restoration of density functionals

The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total and exchange-correlation energy functionals to the extent needed in applications of DFT to atomic, molecular and solid-state physics and quantum chemistry. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems

Block-Wise Pseudo-Marginal Metropolis-Hastings

The pseudo-marginal Metropolis-Hastings approach is increasingly used for Bayesian inference in statistical models where the likelihood is analytically intractable but can be estimated unbiasedly, such as random effects models and state-space models, or for data subsampling in big data settings. In a seminal paper, Deligiannidis et al. (2015) show how the pseudo-marginal Metropolis-Hastings (PMMH) approach can be made much more e cient by correlating the underlying random numbers used to form the estimate of the likelihood at the current and proposed values of the unknown parameters. Their proposed approach greatly speeds up the standard PMMH algorithm, as it requires a much smaller number of particles to form the optimal likelihood estimate. We present a closely related alternative PMMH approach that divides the underlying random numbers mentioned above into blocks so that the likelihood estimates for the proposed and current values of the likelihood only di er by the random numbers in one block. Our approach is less general than that of Deligiannidis et al. (2015), but has the following advantages. First, it provides a more direct way to control the correlation between the logarithms of the estimates of the likelihood at the current and proposed values of the parameters. Second, the mathematical properties of the method are simplified and made more transparent compared to the treatment in Deligiannidis et al. (2015). Third, blocking is shown to be a natural way to carry out PMMH in, for example, panel data models and subsampling problems. We obtain theory and guidelines for selecting the optimal number of particles, and document large speed-ups in a panel data example and a subsampling problem

Evidence of breakdown of the spin symmetry in diluted 2D electron gases

Recent claims of an experimental demonstration of spontaneous spin polarisation in dilute electron gases \cite{young99} revived long standing theoretical discussions \cite{ceper99,bloch}. In two dimensions, the stabilisation of a ferromagnetic fluid might be hindered by the occurrence of the metal-insulator transition at low densities \cite{abra79}. To circumvent localisation in the two-dimensional electron gas (2DEG) we investigated the low populated second electron subband, where the disorder potential is mainly screened by the high density of the first subband. This letter reports on the breakdown of the spin symmetry in a 2DEG, revealed by the abrupt enhancement of the exchange and correlation terms of the Coulomb interaction, as determined from the energies of the collective charge and spin excitations. Inelastic light scattering experiments and calculations within the time-dependent local spin-density approximation give strong evidence for the existence of a ferromagnetic ground state in the diluted regime.Comment: 4 pages, 4 figures, Revte

Total energy global optimizations using non orthogonal localized orbitals

An energy functional for orbital based $O(N)$ calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so as to attain directly the ground state energy, without being trapped at local minima. The present approach overcomes the multiple minima problem present within the original formulation of orbital based $O(N)$ methods; it therefore makes it possible to perform $O(N)$ calculations for an arbitrary system, without including any information about the system bonding properties in the construction of the input wavefunctions. Furthermore, while retaining the same computational cost as the original approach, our formulation allows one to improve the variational estimate of the ground state energy, and the energy conservation during a molecular dynamics run. Several numerical examples for surfaces, bulk systems and clusters are presented and discussed.Comment: 24 pages, RevTex file, 5 figures available upon reques