Bulletin of the American Physical Society
APS March Meeting 2015
Volume 60, Number 1
Monday–Friday, March 2–6, 2015; San Antonio, Texas
Session B16: Focus Session: Materials Discovery with High-throughput Computation |
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Sponsoring Units: DMP DCOMP Chair: Prasanna Balachandran, Los Alamos National Laboratory Room: 101AB |
Monday, March 2, 2015 11:15AM - 11:27AM |
B16.00001: Computational Discovery of Metal-Organic Frameworks for CO$_{2}$ Capture and Energy Storage Donald Siegel Because of their high surface areas, crystallinity, and tunable properties, metal$-$organic frameworks (MOFs) have attracted intense interest as materials for gas capture and energy storage. An often-cited benefit of MOFs is their large number of possible structures and compositions. Nevertheless, this design flexibility also has drawbacks, as pinpointing optimal compounds from thousands of candidates can be time consuming and costly using experimental approaches. Consequently, computational approaches are garnering increasing importance as a means to accelerate the discovery of high-performing MOFs. Here we combine several computational techniques to identify promising MOFs for CO$_{2}$ capture and the storage of gaseous fuels (methane and hydrogen). The techniques include: ($i)$ high-throughput screening based on data-mining and empirical correlations [1]; (\textit{ii}) Monte Carlo simulations based on quantum-mechanically-informed forcefields [2,3]; and (\textit{iii}) first-principles calculations of thermodynamics and electronic structure [4,5]. For CO$_{2}$ capture and CH$_{4}$ storage, these techniques are used to explore metal-substituted variants of M-DOBDC and M-HKUST-1. In the case of H$_{2}$, we identify trends and promising adsorbents amongst 4,000 compounds mined from the Cambridge Structure Database.\\[4pt] [1] Goldsmith \textit{et al.,} Chem. Mater. 25, 3373 (2013);\\[0pt] [2] Rana \textit{et al}., J. Phys. Chem. C 118, 2929 (2014);\\[0pt] [3] Koh \textit{et al}., submitted;\\[0pt] [4] Koh \textit{et al}., Phys. Chem. Chem. Phys. 15, 4573 (2013);\\[0pt] [5] Rana \textit{et al}., J. Phys. Chem. C 116, 16957 (2012) [Preview Abstract] |
Monday, March 2, 2015 11:27AM - 11:39AM |
B16.00002: Computational screening and design of new materials for energy storage and conversion: batteries and thermoelectrics Boris Kozinsky Understanding the atomic-level origins of thermoelectricity is necessary for the design of higher-performing materials, and we demonstrate that ab-initio computation is a valuable tool. By developing and using advanced methods to compute intrinsic contribution to electron lifetimes from electron-phonon coupling, we are able to predict temperature and doping dependence of electronic transport properties in doped semiconductors. We combine these tools to perform rapid screening of new thermoelectric compositions. In energy storage, a promising path to enabling safe high-energy-density batteries is the introduction of inorganic solid electrolytes that can protect the Li-metal anode. We have achieved a detailed understanding of a promising class of garnet compounds by developing a set of efficient atomistic computational techniques to analyze structure ordering and ionic transport mechanisms. These methods allow us to map the transport phase diagram of a broad range of compositions and to predict new phases and phase transitions. The computational techniques are coupled with a novel software platform AiiDA that combines high-throughput automation with data analysis capabilities. [Preview Abstract] |
(Author Not Attending)
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B16.00003: Discovery of optimal zeolites for challenging separations and chemical conversions through predictive materials modeling J. Ilja Siepmann, Peng Bai, Michael Tsapatsis, Chris Knight, Michael W. Deem Zeolites play numerous important roles in modern petroleum refineries and have the potential to advance the production of fuels and chemical feedstocks from renewable resources. The performance of a zeolite as separation medium and catalyst depends on its framework structure and the type or location of active sites. To date, 213 framework types have been synthesized and >330000 thermodynamically accessible zeolite structures have been predicted. Hence, identification of optimal zeolites for a given application from the large pool of candidate structures is attractive for accelerating the pace of materials discovery. Here we identify, through a large-scale, multi-step computational screening process, promising zeolite structures for two energy-related applications: the purification of ethanol beyond the ethanol/water azeotropic concentration in a single separation step from fermentation broths and the hydroisomerization of alkanes with 18-30 carbon atoms encountered in petroleum refining. These results demonstrate that predictive modeling and data-driven science can now be applied to solve some of the most challenging separation problems involving highly non-ideal mixtures and highly articulated compounds. [Preview Abstract] |
Monday, March 2, 2015 11:51AM - 12:27PM |
B16.00004: Novel tools for accelerated materials discovery in the AFLOWLIB.ORG repository: breakthroughs and challenges in the mapping of the materials genome Invited Speaker: Marco Buongiorno Nardelli High-Throughput Quantum-Mechanics computation of materials properties by ab initio methods has become the foundation of an effective approach to materials design, discovery and characterization. This data driven approach to materials science currently presents the most promising path to the development of advanced technological materials that could solve or mitigate important social and economic challenges of the 21st century. In particular, the rapid proliferation of computational data on materials properties presents the possibility to complement and extend materials property databases where the experimental data is lacking and difficult to obtain. Enhanced repositories such as AFLOWLIB, open novel opportunities for structure discovery and optimization, including uncovering of unsuspected compounds, metastable structures and correlations between various properties. The practical realization of these opportunities depends on the the design effcient algorithms for electronic structure simulations of realistic material systems, the systematic compilation and classification of the generated data, and its presentation in easily accessed form to the materials science community, the primary mission of the AFLOW consortium. [Preview Abstract] |
Monday, March 2, 2015 12:27PM - 12:39PM |
B16.00005: Computational search for rare-earth free hard-magnetic materials Jos\'e A. Flores Livas, Sangeeta Sharma, John Kay Dewhurst, Eberhard Gross It is difficult to over state the importance of hard magnets for human life in modern times; they enter every walk of our life from medical equipments (NMR) to transport (trains, planes, cars, etc) to electronic appliances (for house hold use to computers). All the known hard magnets in use today contain rare-earth elements, extraction of which is expensive and environmentally harmful. Rare-earths are also instrumental in tipping the balance of world economy as most of them are mined in limited specific parts of the world. Hence it would be ideal to have similar characteristics as a hard magnet but without or at least with reduced amount of rare-earths. This is the main goal of our work: search for rare-earth-free magnets. To do so we employ a combination of density functional theory and crystal prediction methods. The quantities which define a hard magnet are magnetic anisotropy energy (MAE) and saturation magnetization (Ms), which are the quantities we maximize in search for an ideal magnet. In my talk I will present details of the computation search algorithm together with some potential newly discovered rare-earth free hard magnet. [Preview Abstract] |
Monday, March 2, 2015 12:39PM - 12:51PM |
B16.00006: Combinatorial Libraries of Transition Metal Oxides Using an Ab Initio High Throughput Approach Guo Li, Qimin Yan, Paul Newhouse, Lan Zhou, John Gregoire, Jeffrey Neaton Using the results of first-principles calculations and data from the Materials Project (materialsproject.org), we have developed a simple but efficient scheme to theoretically simulate phase coexistence in experimental combinatorial libraries as a function of composition and temperature. In our approach, each experimental sample in a combinatorial library at a fixed composition is considered as a mixture of all the known compounds; and the compound concentrations are determined from calculations of their compositions and relevant thermodynamic potentials. Consequently, multiple compounds can be identified in every sample. To test our approach, we studied the pseudobinary library MnxV(1-x)Oy, and found that, together with those stable compounds predicted in a phase diagram, some of the above-convex-hull compounds, which are viewed unstable, also play a significant role in the combinatorial library. We validated our approach via comparison of calculated X-ray diffraction spectra for multiple phases and recent measurements. [Preview Abstract] |
Monday, March 2, 2015 12:51PM - 1:03PM |
B16.00007: Combinatorial Search of Hydrogen Catalysts Based on Transition Metal Embedded Graphitic Carbons Woon Ih Choi, Brandon Wood, Eric Schwegler, Tadashi Ogitsu To find right d-orbital configuration for hydrogen catalyst among embedded transition metal (TM) atoms into the lattice of graphene, we performed high-throughput computational search out of 300 combinatorial material pools. Theoretical criteria, so called descriptors regarding material stability and catalytic activity are considered and we were able to narrow down to ten materials for hydrogen evolution, two for hydrogen oxidation reaction. Since catalytically active sites are isolated to single TM atom, Volmer-Kubas type of new reaction pathway is expected for hydrogen evolution. Earth-abundant element Mo, bulk form of which doesn't show good catalytic activity at all, turns into catalytically active site as it is dispersed atomically and its d-orbitals splits by the symmetry of local coordination at the binding sites. [Preview Abstract] |
Monday, March 2, 2015 1:03PM - 1:15PM |
B16.00008: A Computational Method for Materials Design of New Interfaces Jakub Kaminski, Christian Ratsch, Justin Weber, Michael Haverty, Sadasivan Shankar We propose a novel computational approach to explore the broad configurational space of possible interfaces formed from known crystal structures to find new heterostructure materials with potentially interesting properties. In a series of steps with increasing complexity and accuracy, the vast number of possible combinations is narrowed down to a limited set of the most promising and chemically compatible candidates. This systematic screening encompasses (i) establishing the geometrical compatibility along multiple crystallographic orientations of two materials, (ii) simple functions eliminating configurations with unfavorable interatomic steric conflicts, (iii) application of empirical and semi-empirical potentials estimating approximate energetics and structures, (iv) use of DFT based quantum-chemical methods to ascertain the final optimal geometry and stability of the interface in question. For efficient high-throughput screening we have developed a new method to calculate surface energies, which allows for fast and systematic treatment of materials terminated with non-polar surfaces. We show that our approach leads to a maximum error around 3{\%} from the exact reference. The representative results from our search protocol will be presented for selected materials including semiconductors and oxides. [Preview Abstract] |
Monday, March 2, 2015 1:15PM - 1:27PM |
B16.00009: Property-based {\em cascade} genetic algorithms for tailored searches of metal-oxide nano-structures Saswata Bhattacharya, Luca M. Ghiringhelli, Noa Marom There is considerable interest in the computational determination of structures of atomic clusters that are detected in spectroscopy experiments. It has been suggested that in photo-emission experiments performed on anions, isomers of small (TiO$_2$)$_n$ clusters with high electron affinity (EA) are selectively observed rather than those with the lowest energy [1]. For the theoretical modelling of these situations, searching for the energy global minimum of the potential energy surface (PES) is inefficient. By using such an approach, in fact, it is unlikely to find meta-stable isomers that have high EA or low ionization potential (IP), but energy significantly above the ground state. We present an extension to our recently developed {\em ab initio} cascade genetic algorithm [2], here tailored to conduct property-based (e.g., high EA, low IP) searches over the PES. The term {\em cascade} refers to a multi-stepped algorithm where successive steps employ a higher level of theory, and each step of the next level takes information obtained at the immediate lower level. The new algorithms are benchmarked and validated for (TiO$_2$)$_n$ clusters ($n=3-10, 15, 20$). $-$ $[1]$ N. Marom {\em et al.} PRL {\bf 108}, 106801 (2012) $[2]$ S. Bhattacharya {\em et al.}, NJP, in press (2014). [Preview Abstract] |
Monday, March 2, 2015 1:27PM - 1:39PM |
B16.00010: First principles characterization of novel single-layer materials predicted with an evolutionary algorithm Benjamin Revard, Will Tipton, Richard Hennig Single-layer materials represent a new materials class with potentially transformative properties for applications in nanoelectronics and solar-energy harvesting. With the goal to discover novel 2D materials with unexpected compositions and structures, we have developed a grand-canonical evolutionary algorithm for two-dimensional materials. Here we present the results of applying the algorithm, coupled with first principles total energy methods, to several technologically relevant binary 2D systems, including C-Si, Sn-S and PbO. We currently use computational techniques to characterize the vibrational and electronic properties of the low energy 2D materials predicted by the algorithm and will report the findings. [Preview Abstract] |
Monday, March 2, 2015 1:39PM - 1:51PM |
B16.00011: High-throughout thermodynamics of vibrational degrees of freedom with AFLOW Pinku Nath, Jose J. Plata, Cormac Toher, Stefano Curtarolo Phonons are responsible for many thermodynamic properties of the materials. Quasiharmonic approximations have been used successfully as a strong theory in order `to incorporate phonon contributions to material properties [1]. We have implemented this method to calculate Gruneisen parameter (GP) which captures the properties related to thermal variations and connects two important thermodynamic variables such as isobaric and isochoric specifics heat. This method has been implemented in AFLOW framework for high-throughput computational materials science to accelerate the discovery of new materials and properties interesting for industries. GP has been calculated with the derivative of the frequency and the Feynman-Hellman technique, and the results for both techniques are consistent. We have also calculated coefficient of thermal expansion and bulk modulus using a quadratic fit followed by Birch Murnaghan fit of volume-energy data. For a large set of the materials tested, our results are in agreement with the experimental data.\\[4pt] [1] C. Toher, et. al, Phys. Rev. B 90, 174107, 2014. [Preview Abstract] |
Monday, March 2, 2015 1:51PM - 2:03PM |
B16.00012: High-throughput exploration of alloying as design strategy for thermoelectrics Sandip Bhattacharya, Georg Madsen The essential prerequisite of a good thermoelectric material is that it exhibits favorable thermoelectric performance. However to play a key role in solving important energy challenges, it must have innocuous constituents and be cost-effective. We will discuss a new materials design strategy based on Vegard's law to optimize the thermoelectric figure of merit, \textit{zT}, in binary alloys. Using a combinatorial high-throughput formalism we have explored 300 different binary M-X(X') systems, where M is a Group 1-12 element while X (X') is Si, Ge or Sn. We have identified eight promising candidates that are constituted by non-toxic and inexpensive elements and have the potential of a high \textit{zT}, in addition to being thermodynamically stable. For these selected alloy systems we shall also explore in detail the correlation between their electronic structures and thermoeletric properties, to understand the source of enhancement in their transport characteristics. Furthermore, we will discuss the descriptors used to quantify the improved thermoelectric performance and the ease of alloy formation in the candidates. [Preview Abstract] |
Monday, March 2, 2015 2:03PM - 2:15PM |
B16.00013: ABSTRACT WITHDRAWN |
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