Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session V19: Computational Materials Design and Discovery -- High Throughput Computing and Data MiningFocus
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Sponsoring Units: DMP DCOMP Chair: Geoffroy Hautier, Universite catholique de Louvain Room: BCEC 156C |
Thursday, March 7, 2019 2:30PM - 3:06PM |
V19.00001: Polymer Genome: An Informatics Platform for Rational Polymer Dielectrics Design and Beyond Invited Speaker: Ramamurthy Ramprasad The Materials Genome Initiative (MGI) has heralded a sea change in the philosophy of materials design. Here, we highlight the importance of computational data generation and screening, targeted synthesis and characterization, polymer fingerprinting, machine-learning prediction models, and the creation of an online Polymer Informatics platform (https://www.polymergenome.org) to guide ongoing and future polymer discovery and design. We lay special emphasis on the fingerprinting of polymers in terms of their genome or constituent atomic and molecular fragments, an idea that pays homage to the pioneers of the human genome project who identified the basic building blocks of the human DNA. By scoping the polymer genome, we present an essential roadmap for the design of polymer dielectrics, and provide future perspectives and directions for expansions to other polymer subclasses and properties. |
Thursday, March 7, 2019 3:06PM - 3:18PM |
V19.00002: High-throughput computational design of electrode-electrolyte interface for solid-state Li-ion batteries Chuhong Wang, Tim Mueller All-solid-state lithium-ion batteries have attracted significant interest for their enhanced safety compared with conventional batteries employing an organic liquid electrolyte. However the interfacial reaction between electrodes and electrolyte can hinder the transport of charge carriers, thus degrading the battery performance. In this work, we present a systematic high-throughput screening method to identify coatings to maintain interface stability during battery operation. Promising coating materials are rapidly selected from computational databases containing a vast collection of inorganic materials. Material candidates found in this work consist of known electrode coatings as well as a list of promising compounds for further testing. We demonstrate that our approach is an efficient way to predict and evaluate functional coatings for a high performance solid state battery design. |
Thursday, March 7, 2019 3:18PM - 3:30PM |
V19.00003: New Olivine-Based Cathode Materials Hong Fang, Purusottam Jena Olivine-type lithium transition metal orthosilicates, considered as promising cathode materials for the next-generation lithium-ion batteries, have attracted considerable interest in recent year. This is due to their low cost, good safety, and high theoretical capacity. However, great challenges still remain regarding their relatively low practical capacity, phase instability during charge/discharge, and low electronic conductivity. Here, combining data mining with state-of-the-art first-principles calculations, we present a comprehensive study of new olivine-based materials that can meet the above challenges and serve as ideal candidates for cathode materials of next-generation batteries. |
Thursday, March 7, 2019 3:30PM - 3:42PM |
V19.00004: High-throughput workflow for discovery of multiferroic materials based on ab initio calculations Stephanie Mack, Sinead Magella Griffin, Tess Smidt, Jeffrey B Neaton Expanding the catalogue of multiferroics has thus far mostly relied on finely tuning complex perovskite oxides through strain engineering and chemical substitution. While this has been a successful strategy yielding over a dozen new bulk oxide multiferroics, few new classes of multiferroics have been discovered as typical strategies rely on knowledge of structural motifs of known multiferroics. Prior work [1] has developed a high-throughput workflow to screen the Materials Project database for ferroelectrics based on space group symmetry requirements and ab initio calculations. We extend this strategy and develop a workflow to search for candidate polar insulating materials with magnetic order and switchable polarization. Analysis of the trends identified through the search will be discussed. |
Thursday, March 7, 2019 3:42PM - 3:54PM |
V19.00005: High-throughput analysis of large heterogeneous and dynamic data spaces with signac Carl Simon Adorf, Vyas Ramasubramani, Bradley Dice, Sharon Glotzer High-throughput generation and analysis of vast data sets offers enormous opportunities for accelerated scientific discovery, but also requires prudent strategies for the management of computational resources and data spaces. This is especially critical when researchers work with heterogeneous and possibly highly dynamic data. The signac framework enables researchers to maintain well-formed and reusable data spaces from early exploration all the way to production runs on supercomputing scales. This is achieved through a transparent data and workflow model as well as a simple and unobtrusive programmatic interface that scales well between preliminary prototyping and concluding stages of a particular computational investigation. Here, we demonstrate the framework's efficacy and versatility by showcasing examples of how signac is applied across various research projects and disciplines. |
Thursday, March 7, 2019 3:54PM - 4:06PM |
V19.00006: High-throughput First-principles Screening of the Layered Magnetic Double-Perovskites Cs4MSb2X12 Tao Zhang, Dan Han, DeYan Sun, Shiyou Chen Compared to the three-dimensional halide perovskites, the layered perovskites can exhibit better air-stability and more flexible optoelectronic properties. Among them, Cs4CuSb2Cl12 attracted our attention due to its supreme properties such as suitable bandgap, high conductivity, high photo- and thermal-stability in photovoltaic devices. We investigated a series of <111> layered double-perovskites which can be derived from Cs4CuSb2Cl12 through the elemental substitution. High-throughput first-principles calculations identified three stable layered double-perovskites Cs4MnSb2Cl12, Cs4CuSb2Cl12 and Cs4ScSb2Br12. The ground state structure of Cs4MnSb2Cl12 has the R-3m symmetry and exhibits antiferromagnetic(AFM) ordering, while the Cs4CuSb2Cl12 and Cs4ScSb2Br12 favor the C2/m symmetry and show AFM ordering. Our calculated results are consistent with the experimental observations, i.e., the ground state structures of Cs4MnSb2Cl12 and Cs4CuSb2Cl12 have R-3m and C2/m symmetry and they both exhibit AFM behavior, showing that our high-throughput calculation is valid for searching the thermodynamically stable <111> layered magnetic double-perovskites. A new layered double-perovskite Cs4ScSb2Br12 is predicted for the first time and it may be synthesized experimentally in the future. |
Thursday, March 7, 2019 4:06PM - 4:18PM |
V19.00007: High-throughput Computational Search for Ternary Oxypnictide Mixed Anion Materials Jiahong Shen, Vinay I Hegde, Jiangang He, Christopher Wolverton Mixed anion, or heteroanionic materials (HetMs), have seen a recent resurgence in interest owing to their intriguing properties for a wide range of applications, including photocatalysts, thermoelectrics and transparent conductors. Though HetMs present more degrees of freedom for materials design, only a relatively small amount of HetMs have been reported comparing to single anion materials. By means of high-throughput density functional theory (HT-DFT) computations, combined with the Open Quantum Materials Database (OQMD), new HetMs and their thermodynamic stabilities can be predicted across a wide range of compound chemistries. In this work, HetMs MOX (M is periodic table elements; X=N, P, As) are studied and several promising stable HetMs are found. Both experimentally observed and hypothetical new compounds (in total 438 compounds) are calculated, and analyzed for thermodynamic ground state stability. Phase diagrams with respect to anion chemical potentials are constructed for these potential candidates to provide constraints on the gas-phase temperature and pressure conditions under which these compounds are stable, guiding future experimental synthetic efforts. |
Thursday, March 7, 2019 4:18PM - 4:30PM |
V19.00008: Computational Exploration of Stable Heteroanionic Compounds ABOX (A and B are metal; X=S, Se, and Te) Jiangang He, Vinay I Hegde, Zhenpeng Yao, S. Shahab Naghavi, Kyle Bushick, Christopher Wolverton Compared with single anion compounds, such as oxides, chalcogenides, and fluorides, compounds with multiple anions (heteroanionic or mixed-anion) are less explored[1]. Many of the known heteroanionic compounds have been found to have compelling properties and promising applications. High-throughput ab initio screening is an efficient approach for new materials discovery and can significantly accelerate the experimental synthesis by pointing out promising candidates. In this talk, we will demonstrate the use of high-throughput ab initio calculations combined with the Open Quantum Material Database (OQMD) of formation energies to discovery hundreds new synthesizable ABXO (X=S, Se, and Te) compounds. Crystal structures, dynamical stabilities, and promising applications of these oxysulfides compounds for thermoelectric, transparent conductors, and ionic conductors have been explored within first principles framework as well. |
Thursday, March 7, 2019 4:30PM - 4:42PM |
V19.00009: AFLOW-XTAL-MATCH: Automated method for quantifying the structural similarity of materials and identifying unique crystal prototypes David Hicks, Cormac Toher, Denise Ford, Carlo De Santo, Ohad Levy, Michael Mehl, Stefano Curtarolo The rapid development of computational materials-property databases has generated an abundance of compounds exhibiting various geometries. As materials are continuously added, distinguishing unique structures from duplicates is a growing challenge. We introduce a crystal comparison module – AFLOW-XTAL-MATCH – that quantifies the similarity between structures, independent of the unit cell representation. Employing the misfit criteria from Burzlaff [1], the routine identifies structurally unique or duplicate crystals. To accommodate automatic workflows, the program’s infrastructure can analyze numerous structures simultaneously, performing all necessary comparisons. The tool is integrated into the AFLOW framework [2], with functionality to compare compounds to entries in the AFLOWLIB repository and the library of AFLOW prototypes [3]. The algorithm i) elucidates materials with similar properties, ii) determines distinct crystal prototypes, and iii) guides the discovery of unexplored materials. |
Thursday, March 7, 2019 4:42PM - 4:54PM |
V19.00010: AFLOW-CHULL: Cloud-Oriented Platform for Autonomous Phase Stability Analysis Corey Oses, Eric M Gossett, David Hicks, Frisco Rose, Michael Mehl, Eric Perim, Ichiro Takeuchi, Stefano Sanvito, Matthias Scheffler, Yoav Lederer, Ohad Levy, Cormac Toher, Stefano Curtarolo A priori prediction of phase stability of materials is a challenging practice, requiring knowledge of all energetically competing structures at formation conditions. Large materials repositories offer a path to prediction through the construction of ab-initio phase diagrams. However, limited access to relevant data and software infrastructure has rendered thermodynamic characterizations largely peripheral. Herein, a new module is presented for autonomous thermodynamic stability analysis implemented within the open-source AFLOW framework. Powered by the AFLUX Search-API, AFLOW-CHULL leverages data of more than 1.8 million compounds and can be employed locally from any UNIX-like computer. The module integrates a range of functionality: the identification of stable phases and equivalent structures, phase coexistence, measures for robust stability, and determination of decomposition reactions. As a proof of concept, thermodynamic characterizations have been performed for more than 1300 binary and ternary systems, enabling the identification of several candidate phases for synthesis - including 17 promising C15b-type structures and 2 half-Heuslers. An interactive, online web application has been developed showcasing the results of the analysis and is located at aflow.org/aflow-chull. |
Thursday, March 7, 2019 4:54PM - 5:06PM |
V19.00011: Novel functionalities in chemically-modified quasi-2D clay minerals. Priya Gopal, Marta Gusmao, Ilaria Siloi, Stefano Curtarolo, Marco Fornari, Marco Buongiorno Nardelli Clays are among the most common, cheap, non-toxic and abundant materials found in nature with an inherent \textit{quasi-2D} crystal structure that can be chemically modified to obtain novel functionalities. In this work, we used our High-Throughput infrastructure, (AFLOW$\pi$ + PAOFLOW) , to compute the electronic structure and related properties for minerals in the clay family: lizardite (Mg3(Si2O5)(OH)4), talc (Mg3(Si2O5)2(OH)2, kaolinite (Al2(Si2O5)(OH)4) and pyrophyllite (Al2(Si2O5)2(OH)2. We studied the effect of chemical substitutions on the mechanical, optical, electronic and magnetic properties in these four prototypes. We found that Ni-substituted kaolinite (Ni3(Si2O5)(OH)4 is structurally stable and is a promising candidate for spintronic applications. |
Thursday, March 7, 2019 5:06PM - 5:18PM |
V19.00012: A Map of the Inorganic Ternary Metal Nitrides Wenhao Sun, Christopher Bartel, Elisabetta Arca, Sage Bauers, Bethany E Matthews, Bernardo Orvananos, Bor-Rong Chen, Michael F Toney, Laura Schelhas, Bill Tumas, Janet Tate, Andriy Zakutayev, Aaron M Holder, Gerbrand Ceder Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space, where synthesis challenges have limited the exploration of this important class of functional materials. Here, we employ a suite of computational materials discovery and informatics tools to construct a large stability map of the inorganic ternary metal nitrides. Our map highlights hundreds of promising new ternary nitride spaces for experimental investigation, from which we experimentally realized 7 new Zn- and Mg-based ternary nitrides. The map further visualizes broad overarching relationships between nitride chemistry and thermochemical stability. To rationalize these stability trends from their underlying chemical origins, we extract the mixed metallicity, ionicity, and covalency from the DFT-computed electron density—revealing the fascinating and complex interplay between chemistry, composition, and solid-state bonding in governing the stability of ternary nitride materials. |
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