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A General Strategy for Physics-Based Model Validation Illustrated with Earthquake Phenomenology, Atmospheric Radiative Transfer, and Computational Fluid Dynamics

Validation is often defined as the process of determining the degree to which a model is an accurate representation of the real world from the perspective of its intended uses. Validation is crucial as industries and governments depend increasingly on predictions by computer models to justify their decisions. In this article, we survey the model validation literature and propose to formulate validation as an iterative construction process that mimics the process occurring implicitly in the minds of scientists. We thus offer a formal representation of the progressive build-up of trust in the model, and thereby replace incapacitating claims on the impossibility of validating a given model by an adaptive process of constructive approximation. This approach is better adapted to the fuzzy, coarse-grained nature of validation. Our procedure factors in the degree of redundancy versus novelty of the experiments used for validation as well as the degree to which the model predicts the observations. We illustrate the new methodology first with the maturation of Quantum Mechanics as the arguably best established physics theory and then with several concrete examples drawn from some of our primary scientific interests: a cellular automaton model for earthquakes, an anomalous diffusion model for solar radiation transport in the cloudy atmosphere, and a computational fluid dynamics code for the Richtmyer-Meshkov instability. This article is an augmented version of Sornette et al. [2007] that appeared in Proceedings of the National Academy of Sciences in 2007 (doi: 10.1073/pnas.0611677104), with an electronic supplement at URL http://www.pnas.org/cgi/content/full/0611677104/DC1. Sornette et al. [2007] is also available in preprint form at physics/0511219.

physics.comp-ph↗

Grain Boundary Diffusion in a Peierls-Nabarro Potential

We investigate the diffusion of a grain boundary in a crystalline material. We consider in particular the case of a regularly spaced low-angle grain boundary schematized as an array of dislocations that interact with each other through long-range stress fields and with the crystalline Peierls-Nabarro potential. The methodology employed to analyze the dynamics of the center of mass of the grain boundary and its spatio-temporal fluctuations is based on over-damped Langevin equations. The generality and the efficiency of this technique is proved by the agreement with molecular dynamics simulations.

cond-mat.stat-mech↗

Embedded two-photon polymerized features with near-perfect lattice registration within self-organized photonic crystals and their optical properties

Two-photon polymerization has been demonstrated as an effective technique to define embedded defects in three-dimensional photonic crystals. In this work we demonstrate the ability to precisely position embedded defects with respect to the lattice of three-dimensional photonic crystals by imaging the structure concurrently with two-photon writing. Defects are written with near-perfect lattice registration and at specifically defined depths within the crystal. The importance of precise defect position is demonstrated by investigating the optical properties of embedded planar cavities written in a photonic crystal. The experimental data is compared to spectra calculated using the Scalar Wave Approximation (SWA) which further demonstrates the importance of defect placement.

cond-mat.mtrl-sci↗

Towards Phonon Spectrum of Graphene

It is shown that the nearest neighbor coupling between the carbon atoms is not enough to reproduce the phonon spectrum as observed in graphene, the second neighbor force constant is essential. For completeness we have rederived the phonon spectrum of one dimensional chains and two dimensional lattices like square lattice and triangular lattice with nearest and next nearest neighbor coupling among the atoms. This article is essentially an account of the technical details of a review talk on phonon spectrum of graphene presented at Institute of Physics.

cond-mat.mtrl-sci↗

Phase Separation and Charge Transfer in a K-doped C60 Monolayer on Ag(001)

We have performed a scanning tunneling microscopy and spectroscopy study of potassium-doped C60 monolayers (KxC60) on Ag(001) in the regime of x ~ 1. Low temperature annealing (640 K) leads to the formation of two well-ordered KxC60 phases that exhibit differing levels of electron charge transfer. Further annealing (710 K) distills out the higher electron-doped phase from the lower electron-doped phase, leaving behind a third C60 phase completely devoid of K. Spectroscopic measurements indicate that the electron-doping level of the higher electron-doped KC60 phase is anomalously large.

cond-mat.mtrl-sci↗

Ab initio molecular and solid state studies of Fe$^{II}$ spin cross-over system [Fe(btz)$_2$(NCS)$_2$

Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)$_{2}$(NCS)$_{2}$], where 3d$^6$ Fe$^{II}$ is characterized by High Spin (HS t$_{2g}^4$, e$_g^2$) and Low Spin (LS t$_{2g}^6$, e$_g^0$) states. Results of infra red and Raman spectra for the isolated molecule are complemented for the crystalline solid with a full account of the electronic band structure properties: the density of states assessing the crystal field effects and the chemical bonding assigning a specific role to the Fe-N interaction within the coordination sphere of Fe$^{II}$.

cond-mat.soft↗

Phase Stability in Ferroelectric Bismuth Titanate: A First Principles Study

Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to determine the ground state structure of bismuth titanate, based on experimentally observed monoclinic and orthorhombic phases of Bi4Ti3O12. Both of these phases are optimized to zero pressure and lattice parameters were determined as a = 5.4370 Ang, b = 5.4260 Ang, c = 32.6833 Ang and Z = 4 for structure with space group B2cb and a = 5.4289 Ang, b = 5.4077 Ang, c = 32.8762 Ang, b = 90.08 deg and Z = 4 for the structure with space group B1a1 . Static and dynamic calculations show that the monoclinic structure with the space group B1a1 is the ground state structure. It is noted that small difference in the energies of both structures could be a factor behind experimental observation of either of the structure.

cond-mat.mtrl-sci↗

Alternative approach to the description of metallic clusters

A detailed simple model is applied to study a metallic cluster. It is assumed that the ions and delocalized electrons are distributed randomly throughout the cluster. The delocalized electrons are assumed to be degenerate. A spherical ball models the shape of a cluster. The energy of the microscopic electrostatic field around the ions is taken into account and calculated. It is shown in the framework of the model that the cluster is stable. Equilibrium radius of a ball and the energy of the equilibrium cluster are calculated. Bulk modulus of a cluster is calculated also.

cond-mat.mtrl-sci↗

Plasmonic Resonant Optical Nanoswitch

We examine here the anomalous optical response of a nanosphere composed of two conjoined hemispheres of different materials, one of them being plasmonic. At the internal resonance, we show how the light interaction becomes dramatically dependent on the polarization of the local electric field exciting the particle. In particular, its response may be varied from the one of an ideal perfect electric to a perfect magnetic homogeneous sphere through all the possible intermediate stages, by a simple 90 deg rotation. Applications as optical switch and as a novel nanocircuit element are envisioned.

cond-mat.mtrl-sci↗

Thermoelectrical manipulation of nano-magnets

We propose a device that can operate as a magneto-resistive switch or oscillator. The device is based on a spin-thermo-electronic control of the exchange coupling of two strong ferromagnets through a weakly ferromagnetic spacer. We show that the local Joule heating due to a high concentration of current in a magnetic point contact or a nanopillar can be used to reversibly drive the weak ferromagnet through its Curie point and thereby exchange-decouple the strongly ferromagnetic layers, which have an antiparallel ground state. Such a spin-thermionic parallel-to-antiparallel switching causes magnetoresistance oscillations where the frequency can be controlled by proper biasing from essentially DC to GHz.

cond-mat.mes-hall↗

Point-contact search for antiferromagnetic giant magnetoresistance

We report the first measurements of effects of large current densities on current-perpendicular-to-plane magnetoresistance (MR) of magnetic multilayers containing two antiferromagnetic layers separated by a non-magnetic layer. These measurements were intended to search for a recently predicted antiferromagnetic giant magnetoresistance (AGMR) similar to GMR seen in multilayers containing two ferromagnetic layers separated by a non-magnetic layer. We report on MR measurements for current injected from point contacts into sandwiches containing different combinations of layers of F = CoFe and AFM = FeMn. In addition to: AFM/N/AFM, F/AFM/N/AFM, and F/AFM/N/AFM/F structures, initial results led us to examine also AFM/F/N/AFM, F/AFM, and single F- and AFM-layer structures. At low currents, no MR was observed in any samples, and no MR was observed at any current densities in samples containing only AFMs. Together, these results indicate that no AGMR is present in these samples. In samples containing F-layers, high current densities sometimes produced a small positive MR - largest resistance at high fields. For a given contact resistance, this MR was usually larger for thicker F-layers, and for a given current, it was usually larger for larger contact resistances (smaller contacts). We tentatively attribute this positive MR to suppression at high currents of spin accumulation induced around and within the F-layers.

cond-mat.mtrl-sci↗

Attractive interaction of Indium with point defects and silicon in GeSi

In electron irradiated Ge$_{0.98}$Si$_{0.02}$, In-vacancy and In-interstitial complexes were observed in analogy with defects in pure Ge. Isochronal annealing measurements reveal that the temperature of dissociation of In-defect complexes deviate from pure Ge subjected to identical e-irradiation, which is explained on the basis of strain induced by undersized silicon atoms affecting the binding energy of In-V and In-I complexes. Besides the pairing with intrinsic defects the interaction of In with Si atoms is observed resulting in several different configurations. Complementary experiments performed in Ge$_{0.98}$Si$_{0.02}$ and Ge$_{0.94}$Si$_{0.06}$ elucidate the attractive interaction between In and Si.

cond-mat.mtrl-sci↗

Quenching of quantum Hall effect and the role of undoped planes in multilayered epitaxial graphene

We propose a mechanism for the quenching of the Shubnikov de Haas oscillations and the quantum Hall effect observed in epitaxial graphene. Experimental data show that the scattering time of the conduction electron is magnetic field dependent and of the order of the cyclotron orbit period, \textit{i.e.} can be much smaller than the zero field scattering time. Our scenario involves the extraordinary graphene $n=0$ Landau level of the uncharged layers that produces a high density of states at the Fermi level. We find that the coupling between this $n=0$ Landau level and the conducting states of the doped plane leads to a scattering mechanism having the right magnitude to explain the experimental data.

cond-mat.mes-hall↗

On the Luttinger theorem concerning number of particles in the ground states of systems of interacting fermions

We analyze the original proof by Luttinger and Ward of the Luttinger theorem, according to which for uniform ground states of systems of (interacting) fermions, which may be metallic or insulating, the number of k points corresponding to non-negative values of G_s(k;mu) is equal to the total number of particles with spin index s in these ground states. Here G_s(k;mu) is the single-particle Green function of particles with spin index s at the chemical potential mu. For the cases where the two-body interaction potential is short-range, and in particular for lattice models, we explicitly demonstrate that this theorem is unconditionally valid, irrespective of the strength of the bare interaction potential. We arrive at this conclusion by amongst other things demonstrating that the perturbation series expansion for self-energy in terms of skeleton diagrams, as encountered in the proof of the Luttinger-Ward identity, is uniformly convergent for almost all momenta and energies. We further investigate the mechanisms underlying some reported instances of failure of the Luttinger theorem. With one exception, for all the cases considered in this paper, we show that the apparent failures of the Luttinger theorem can be attributed either to shortcomings of the employed single-particle Green functions or to misapplication of this theorem. The one exceptional case brings to light the possibility of a genuine failure of the Luttinger theorem for insulating ground states, which we show to be brought about by a false limit that in principle can be reached on taking the zero-temperature limit without the value of mu coinciding with the zero-temperature limit of the chemical potential satisfying the equation of state at finite temperatures; no such ambiguity can arise for metallic states.

cond-mat.str-el↗

Effect of mixed alkali-element substitution on structural and magnetic properties of praseodymium manganites Pr0.9(Na1-xKx)0.1MnO3

The effect of cationic size mismatch at the A site at constant manganese valence on the structural and magnetic properties of a perovskite-type rare-earth manganate was investigated in the Pr0.9(Na1-xKx)0.1MnO3 solid solution system (0 <= x < 1). All members of this solid solution series are orthorhombic at room temperature, space group Pbnm. Structural refinements using the Rietveld method show that the cell volume increases and the static Jahn-Teller distortion decreases with increasing potassium content x. Magnetic properties are characterized by strong positive θp values, and are ascribed to a canted ferromagnetic arrangement. The high Curie constant values in the paramagnetic regime can be explained by a magnetic cluster model of 2-3 Mn ions.

cond-mat.mtrl-sci↗