Simulation of complex materials structures with charge optimized many-body potentials

Many device structures combine the functionality of materials with very different bonding types: metallic, ionic, and covalent. Traditional empirical potentials have been designed to consider one type of bonding only. The Charge Optimized Many-Body (COMB) approach allows for the seamless simulation of structures composed of dissimilar materials. This is because COMB includes a charge equilibration method that allows each atom to autonomously and dynamically determine its charge, and a sophisticated description of bond order, by which the strength of an individual pair bond is modulated by the presence and strength of other local bonds. Simulations using COMB potentials are orders of magnitude faster than electronic-structure calculations, can consider much larger systems, and can easily simulate dynamically behavior. The power of this approach is illustrated from problem of interest for various condensed phase systems including U/UO2, Zr/ZrO2, and Cu/SiO2

Line-of-Sight Pursuit and Evasion Games on Polytopes in R^n

We study single-pursuer, line-of-sight Pursuit and Evasion games in polytopes in $\mathbb{R}^n$. We develop winning Pursuer strategies for simple classes of polytopes (monotone prisms) in Rn, using proven algorithms for polygons as inspiration and as subroutines. More generally, we show that any Pursuer-win polytope can be extended to a new Pursuer-win polytope in more dimensions. We also show that some more general classes of polytopes (monotone products) do not admit a deterministic winning Pursuer strategy. Though we provide bounds on which polytopes are Pursuer-win, these bounds are not tight. Closing the gap between those polytopes known to be Pursuer-win and those known not to be remains an problem for future researchers

Government performance, social capital and ethnicity: understanding provincial development in Papua New Guinea

What makes government work well? Strengthening government institutions has been a focus for aid donors in Papua New Guinea for more than a decade, but so far the results have been disappointing. Is Putnam's approach to social capital helpful in understanding the reasons for the poor performance of government institutions in Papua New Guinea? This study is a preliminary replication of Putnam's framework, but in a developing country characterised by strong social bonding along clan, tribal and linguistic lines. Early results suggest that the distinctive nature of social capital in Papua New Guinea-in particular the role of ethnicity-has had an impact on the effectiveness of provincial government

Probing the sp^2 dependence of elastic moduli in ultrahard diamond films

The structural and elastic properties of diamond nanocomposites and ultrananocrystalline diamond films (UNCD) are investigated using both empirical potentials and tight binding schemes. We find that both materials are extremely hard, but their superb diamondlike properties are limited by their sp^2 component. In diamond composites, the sp^2 atoms are found in the matrix and far from the interface with the inclusion, and they are responsible for the softening of the material. In UNCD, the sp^2 atoms are located in the grain boundaries. They offer relaxation mechanisms which relieve the strain but, on the other hand, impose deformations that lead to softening. The higher the sp^2 component the less rigid these materials are.Comment: 10 pages, 3 figures. to appear in Diamond and Relarted Material

Elastic and thermal properties of hexagonal perovskites

We systematically investigate the mechanical and thermal properties of the P6₃cm hexagonal perovskites with composition A³+B³+O₃ for potential use in thermal barrier coatings. In spite of the structural anisotropy, the elastic constants are essentially isotropic. The thermal expansion is, however, strongly anisotropic, while the thermal conductivity is relatively isotropic. The thermal conductivities of the hexagonal perovskites are much larger than those of the orthorhombic perovskites

Evaluation of Computational Techniques for Solving the Boltzmann Transport Equation for Lattice Thermal Conductivity Calculations

Three methods for computing thermal conductivity from lattice dynamics (the iterative method, the variational method, and the relaxation-time approximation) are compared for the prototypical case of solid argon. The iterative method is found to produce results in close agreement with Green-Kubo molecular-dynamics simulations, a formally correct method for computing thermal conductivity. The variational method and relaxation-time approximation are found to underestimate the thermal conductivity. The relationship among the methods is established; a combination of the iterative and variational methods is found to have a fastest convergence. Formal convergence of the iterative method is demonstrated and a simple mixing rule is shown to provide stability in practice. The ability to use these methods to provide detailed insight into the relationship between phonon properties and thermal conductivity is demonstrated

Anharmonic Properties in Mg₂X (X= C, Si, Ge, Sn, Pb) from First-Principles Calculations

Thermal conductivity reduction is one of the potential routes to improve the performance of thermoelectric materials. However, detailed understanding of the thermal transport of many promising materials is still missing. In this paper, we employ electronic-structure calculations at the level of density functional theory to elucidate thermal transport properties of the Mg2X (X=C, Si, Ge, Sn, and Pb) family of compounds, which includes Mg2Si, a material already identified as a potential thermoelectric. All these materials crystallize into the same antifluorite structure. Systematic trends in the anharmonic properties of these materials are presented and examined. Our calculations indicate that the reduction in the group velocity is the main driver of the thermal conductivity trend in these materials, as the phonon lifetimes in these compounds are very similar. We also examine the limits of the applicability of perturbation theory to study the effect of point defects on thermal transport and find that it is in good agreement with experiment in a wide range of scattering parameter values. The thermal conductivity of the recently synthesized Mg2C is computed and predicted to be 34 W/mK at 300°C

The superheated Melting of Grain Boundary

Based on a model of the melting of Grain Boundary (GB), we discuss the possibility of the existence of superheated GB state. A Molecular Dynamics simulation presented here shows that the superheated GB state can realized in the high symmetric tilt GB. Whether the sizes of liquid nuclei exceed a critical size determined the superheating grain boundary melting or not. Our results also indicate that the increase of melting point due to pressure is smaller than the superheating due to nucleation mechanism.Comment: Accepted by PRB, 7 pages and 5 figure

Kapitza conductance and phonon scattering at grain boundaries by simulation

We use a nonequilibrium molecular-dynamics method to compute the Kapitza resistance of three twist grain boundaries in silicon, which we find to increase significantly with increasing grain boundary energy, i.e., with increasing structural disorder at the grain boundary. The origin of this Kapitza resistance is analyzed directly by studying the scattering of packets of lattice vibrations of well-defined polarization and frequency from the grain boundaries. We find that scattering depends strongly on the wavelength of the incident wave packet. In the case of a high-energy grain boundary, the scattering approaches the prediction of the diffuse mismatch theory at high frequencies, i.e., as the wavelength becomes comparable to the lattice parameter of the bulk crystal. We discuss the implications of our results in terms of developing a general model of scattering probabilities that can be applied to mesoscale models of heat transport in polycrystalline systems