Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session B32: Computational Modeling of Electronic Materials for Energy ApplicationsInvited
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Sponsoring Units: DCOMP FIAP GERA Chair: Emmanouil Kioupakis, University of Michigan - Ann Arbor Room: LACC 408A |
Monday, March 5, 2018 11:15AM - 11:51AM |
B32.00001: Towards a Design Framework for Magnetocaloric Shape Memory Alloys Invited Speaker: Elif Ertekin The use of the magnetocaloric effect is a potentially environmentally green, energy-efficient, solid-state technology capable of outperforming conventional gas-compression refrigeration. The discovery of the near-room-temperature giant magnetocaloric effect over fifteen years ago expanded the scope of magnetic cooling from cryogenic to standard room temperature refrigeration. In the giant magnetocaloric effect, the application or removal of a magnetic field induces a structural phase transformation, and the latent heat of the phase transition induces a temperature change in the material (adiabatic demagnetization). We will discuss our recent progress on the development of a framework for the design, discovery, and optimization of Heusler shape memory alloys exhibitting enhanced magnetocaloric performance. To optimize the effect, the entropy change of the phase transition must be as large as possible. We have developed a framework that couples first-principles calculations of underlying magnetic exchange interactions together with a modified statistical mechanics Blume-Emery-Griffiths models to obtain the thermodynamic properties of the magnetic Heusler shape memory alloys scanning across different compositions. We have validated our approach on the Ni2Mn1+xIn1-x and Ni2Fe1+xGa1-x family, and now are extending it to as-of-yet unknown material compositions. |
Monday, March 5, 2018 11:51AM - 12:27PM |
B32.00002: Towards computational discovery of next-generation batteries for electrification of transportation and aviation Invited Speaker: Venkat Viswanathan Batteries form a key piece towards developing sustainable routes for transportation and aviation. In this talk, I will present an outline of performance requirements of batteries needed for electrifying different segments of transportation and aviation. Using these requirements, I will discuss approaches towards computational discovery of battery materials - electrolyte and electrodes that could meet these targets. In particular, I will discuss our ongoing word towards the development of lithium metal anodes and optimizing electrolytes to achieve stable electrodeposition. I will also discuss our systematic approach towards improving the cathode performance through a careful serach of the multi-dimensional ternary and quaternary metal oxide phase space. |
Monday, March 5, 2018 12:27PM - 1:03PM |
B32.00003: Tuning the Optical Properties of Complex Oxides for Energy Applications Invited Speaker: Wennie Wang Perovskites are a well-known class of materials with rich physics and a wide variety of applications. One such perovskite is tungsten oxide (WO3), which is a well-known chromogenic material used in smart windows and other display technologies. Due to its open crystal structure, it is possible to incorporate high concentrations of dopants, making the optical properties of WO3 highly tunable. While there have been many studies on the optical and electrical properties of WO3, a microscopic picture of how optical absorption varies with injection of excess charge carriers is lacking. |
Monday, March 5, 2018 1:03PM - 1:39PM |
B32.00004: Semiconductor physics of halide perovskite solar cells Invited Speaker: Jarvist Frost Perovskites are the wonder compounds of materials science, with recent applications in high-efficiency solar cells. This talk will address the physical properties that make halide perovskites unique. After five years of intensive research, there has been a number of breakthroughs in understanding, but many challenges remain. |
Monday, March 5, 2018 1:39PM - 2:15PM |
B32.00005: Accelerated materials development for solar-to-fuel conversion technologies Invited Speaker: Eric Schwegler Renewable energy conversion and utilization technologies have made great strides in the past few decades, yet their integration into the energy distribution infrastructure has been relatively limited owing partly to the intermittent nature of these energy sources. Solar-to-chemical fuel conversion technologies have been attracting broad attention as a possible solution to address this problem by enabling a highly scalable energy buffering system. In particular, photoelectrochemical (PEC) hydrogen production approaches have been being studied extensively in past several decades, through which the scientific community has identified several fundamental issues that need to be tackled. In this talk, we will first review these issues, namely the time scale of the relevant elemental processes, the scaling relations of reaction energetics and kinetics, and the bifurcation behavior in macroscale systems that is dictated by the energetics and kinetics of atomistic processes. We will then discuss the potential solutions for the individual problems, which ultimately need to be addressed simultaneously. For example, a PEC device consists of a photoabsorber and co-catalysts, and for each component both rational design and combinatory search methods are being applied with some successes [1-3] with occasional surprises at the PEC device level that originate from the interplay between the individual device components [4,5]. Finally, we will discuss the prospects for a theory-experiment integrated approach in accelerating the development of new materials for PEC devices. |
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