Bulletin of the American Physical Society
APS March Meeting 2017
Volume 62, Number 4
Monday–Friday, March 13–17, 2017; New Orleans, Louisiana
Session R29: Industrial Advances in ComputationIndustry Invited
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Sponsoring Units: FIAP DCOMP Chair: Larry Nagahara, Johns Hopkins University Room: 292 |
Thursday, March 16, 2017 8:00AM - 8:36AM |
R29.00001: Modeling for integrated oxide electronics and photonics Invited Speaker: Alexander Demkov |
Thursday, March 16, 2017 8:36AM - 9:12AM |
R29.00002: High-throughput materials discovery and development: 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 almost exclusively on the the design of efficient algorithms for electronic structure simulations of realistic material systems beyond the limitations of the current standard theories. In this talk, I will review recent progress in theoretical and computational tools, and in particular, discuss the development and validation of novel functionals within Density Functional Theory and of local basis representations for effective ab-initio tight-binding schemes. Marco Buongiorno Nardelli is a pioneer in the development of computational platforms for theory/data/applications integration rooted in his profound and extensive expertise in the design of electronic structure codes and in his vision for sustainable and innovative software development for high-performance materials simulations. His research activities range from the design and discovery of novel materials for 21st century applications in renewable energy, environment, nano-electronics and devices, the development of advanced electronic structure theories and high-throughput techniques in materials genomics and computational materials design, to an active role as community scientific software developer (QUANTUM ESPRESSO, WanT, AFLOWpi) [Preview Abstract] |
Thursday, March 16, 2017 9:12AM - 9:48AM |
R29.00003: Ab initio guided design of structural materials with superior mechanical properties Invited Speaker: Jorg Neugebauer Modern engineering materials have evolved from simple single phase materials to nano-composites that employ dynamic mechanisms down to the atomistic scale. The structural and thermodynamic complexity of this new generation of structural materials presents a challenge to their design since experimental trial-and-error approaches as successfully used in the past are often no longer feasible. Ab initio approaches provide perfect tools to new design routes but face serious challenges: Finite temperature free energies of the various phases are almost degenerate, requiring advanced theoretical formalisms that accurately capture all relevant entropic contributions. In addition, their hierarchical nature with respect to length and time makes them challenging for any atomistic approach. Combining accurate first principles calculations with mesoscopic/macroscopic thermodynamic and/or kinetic concepts allows us now to address these issues and to determine free energies and derived thermodynamic quantities with a hitherto unprecedented accuracy. The flexibility and the predictive power of these approaches but also their present limitations will be discussed for examples ranging from modern ultra-high strength steels to light weight metallic alloys. [Preview Abstract] |
Thursday, March 16, 2017 9:48AM - 10:24AM |
R29.00004: Novel Heterostructure Devices for Ultra-Scaled Logic Invited Speaker: Patrick Fay Continuing increases in circuit complexity and capability for logic and computational applications as well as for emerging low-power distributed systems require fundamental advances in device technology and scaling. Dimensional scaling of conventional devices are approaching fundamental limitations. In addition, due to power constraints, devices capable of achieving switching slopes (SS) steeper than 60 mV/decade are essential if conventional computational architectures are to continue scaling. Similarly, low power systems such as distributed sensing applications also benefit from devices capable of delivering high performance in low-voltage operation. Tunneling field effect transistors (TFETs) are one promising alternative to achieve these objectives. A great deal of work has been devoted to realizing TFETs in Si, Ge, and narrow-gap III-V materials, but the use of two-dimensional materials and III-N heterostructures offer unique opportunities. From physics-based simulations, GaN/InGaN/GaN heterostructure TFETs offer the potential for achieving switching slopes approaching 20 mV/decade with on-current densities approaching 1 mA/$\mu$m in nanowire configurations, while recent results in two-dimensional materials have also shown potential for sub-thermionic switching slopes. In this talk, the operational principles of candidate devices for steep switching will be described, and device design and performance considerations will be discussed. In addition, experimental efforts demonstrating these devices will be reviewed, and the future prospects for these and related devices to enable future generations of scaled technologies will be discussed. [Preview Abstract] |
Thursday, March 16, 2017 10:24AM - 11:00AM |
R29.00005: Electronic structure calculations for industrial technology development Invited Speaker: Justin Weber As computer technology advances, the role of modern electronic structure methods in industrial technology development becomes increasingly important. Such methods, based on density-functional theory (DFT), can provide deep insight towards understanding the challenges of the incorporation of novel materials for future technology nodes. DFT provides a framework in which bulk properties like band offsets, dielectric constant, and phonon spectra can be evaluated as well as properties associated with defects, such as fixed charge, migration barriers and mid-gap states. The computation of such properties is necessary for full evaluation of novel materials being reported by the industry as options to improve transistor performance. [Preview Abstract] |
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