Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials.

Half-Heusler materials are strong candidates for thermoelectric applications due to their high weighted mobilities and power factors, which is known to be correlated to valley degeneracy in the electronic band structure. However, there are over 50 known semiconducting half-Heusler phases, and it is not clear how the chemical composition affects the electronic structure. While all the n-type electronic structures have their conduction band minimum at either the Γ- or X-point, there is more diversity in the p-type electronic structures, and the valence band maximum can be at either the Γ-, L-, or W-point. Here, we use high throughput computation and machine learning to compare the valence bands of known half-Heusler compounds and discover new chemical guidelines for promoting the highly degenerate W-point to the valence band maximum. We do this by constructing an "orbital phase diagram" to cluster the variety of electronic structures expressed by these phases into groups, based on the atomic orbitals that contribute most to their valence bands. Then, with the aid of machine learning, we develop new chemical rules that predict the location of the valence band maximum in each of the phases. These rules can be used to engineer band structures with band convergence and high valley degeneracy

Effect of disorder on the thermal transport and elastic properties in thermoelectric Zn4Sb3

Zn4Sb3 undergoes a phase transition from alpha to beta phase at T1[approximate]250 K. The high temperature beta-Zn4Sb3 phase has been widely investigated as a potential state-of-the-art thermoelectric (TE) material, due to its remarkably low thermal conductivity. We have performed electronic and thermal transport measurements exploring the structural phase transition at 250 K. The alpha to beta phase transition manifests itself by anomalies in the resistivity, thermopower, and specific heat at 250 K as well as by a reduction in the thermal conductivity as Zn4Sb3 changes phase from the ordered alpha to the disordered beta-phase. Moreover, measurements of the elastic constants using resonant ultrasound spectroscopy (RUS) reveal a dramatic softening at the order-disorder transition upon warming. These measurements provide further evidence that the remarkable thermoelectric properties of beta-Zn4Sb3 are tied to the disorder in the crystal structure

Massless Scalar Field Propagator in a Quantized Space-Time

We consider in detail the analytic behaviour of the non-interacting massless scalar field two-point function in H.S. Snyder's discretized non-commuting spacetime. The propagator we find is purely real on the Euclidean side of the complex $p^2$ plane and goes like $1/p^2$ as $p^2\to 0$ from either the Euclidean or Minkowski side. The real part of the propagator goes smoothly to zero as $p^2$ increases to the discretization scale $1/a^2$ and remains zero for $p^2>1/a^2$. This behaviour is consistent with the termination of single-particle propagation on the ultraviolet side of the discretization scale. The imaginary part of the propagator, consistent with a multiparticle-production branch discontinuity, is finite and continuous on the Minkowski side, slowly falling to zero when $1/a^2<p^2<\infty$. Finally, we argue that the spectral function for the multiparticle states appears to saturate as $p^2$ probes just beyond the $1/a^2$ discretization scale. We speculate on the cosmological consequences of such a spectral function.Comment: 6 pages, 1 eps figure embedded in manuscrip

Public or private religiosity: which Is protective for adolescent substance use and by what pathways?

While it is well understood that adolescent religiosity is associated with the use and abuse of licit and illicit substances, few studies have revealed the pathways through which religiosity buffers youth against involvement in such behavior. The aim of this study is to examine the complexity of the relationships between religiosity, sensation seeking, injunctive norms, and adolescent substance use. Using a national sample of adolescents (N = 18,614), negative binomial regression and path analysis were used to examine the various components of the relationship between religiosity and the use of cigarettes, alcohol, and marijuana. Results indicate that private religiosity moderates the relationship between key risk factors and substance use. Public and private religiosity were associated with tolerant injunctive substance use norms which, in turn, were associated with substance use. Implications for research and theory related to religiosity and adolescent substance use are discussed

Wave localization in binary isotopically disordered one-dimensional harmonic chains with impurities having arbitrary cross section and concentration

The localization length for isotopically disordered harmonic one-dimensional chains is calculated for arbitrary impurity concentration and scattering cross section. The localization length depends on the scattering cross section of a single scatterer, which is calculated for a discrete chain having a wavelength dependent pulse propagation speed. For binary isotopically disordered systems composed of many scatterers, the localization length decreases with increasing impurity concentration, reaching a mimimum before diverging toward infinity as the impurity concentration approaches a value of one. The concentration dependence of the localization length over the entire impurity concentration range is approximated accurately by the sum of the behavior at each limiting concentration. Simultaneous measurements of Lyapunov exponent statistics indicate practical limits for the minimum system length and the number of scatterers to achieve representative ensemble averages. Results are discussed in the context of future investigations of the time-dependent behavior of disordered anharmonic chains.Comment: 8 pages, 10 figures, submitted to PR

ELM triggering conditions for the integrated modeling of H-mode plasmas

Recent advances in the integrated modeling of ELMy H-mode plasmas are presented. A model for the H-mode pedestal and for the triggering of ELMs predicts the height, width, and shape of the H-mode pedestal and the frequency and width of ELMs. Formation of the pedestal and the L-H transition is the direct result of ExB flow shear suppression of anomalous transport. The periodic ELM crashes are triggered by either the ballooning or peeling MHD instabilities. The BALOO, DCON, and ELITE ideal MHD stability codes are used to derive a new parametric expression for the peeling-ballooning threshold. The new dependence for the peeling-ballooning threshold is implemented in the ASTRA transport code. Results of integrated modeling of DIII-D like discharges are presented and compared with experimental observations. The results from the ideal MHD stability codes are compared with results from the resistive MHD stability code NIMROD.Comment: 12th International Congress on Plasma Physics, 25-29 October 2004, Nice (France

Improved Thermoelectric Cooling Based on the Thomson Effect

Traditional thermoelectric Peltier coolers exhibit a cooling limit which is primarily determined by the figure of merit, zT. Rather than a fundamental thermodynamic limit, this bound can be traced to the difficulty of maintaining thermoelectric compatibility. Self-compatibility locally maximizes the cooler's coefficient of performance for a given zT and can be achieved by adjusting the relative ratio of the thermoelectric transport properties that make up zT. In this study, we investigate the theoretical performance of thermoelectric coolers that maintain self-compatibility across the device. We find such a device behaves very differently from a Peltier cooler, and term self-compatible coolers "Thomson coolers" when the Fourier heat divergence is dominated by the Thomson, as opposed to the Joule, term. A Thomson cooler requires an exponentially rising Seebeck coefficient with increasing temperature, while traditional Peltier coolers, such as those used commercially, have comparatively minimal change in Seebeck coefficient with temperature. When reasonable material property bounds are placed on the thermoelectric leg, the Thomson cooler is predicted to achieve approximately twice the maximum temperature drop of a traditional Peltier cooler with equivalent figure of merit (zT). We anticipate the development of Thomson coolers will ultimately lead to solid state cooling to cryogenic temperatures.Comment: The Manuscript has been revised for publication in PR