| NSF Org: |
OAC Office of Advanced Cyberinfrastructure (OAC) |
| Recipient: |
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| Initial Amendment Date: | February 13, 2015 |
| Latest Amendment Date: | May 27, 2015 |
| Award Number: | 1449418 |
| Award Instrument: | Standard Grant |
| Program Manager: |
Sushil K Prasad
OAC Office of Advanced Cyberinfrastructure (OAC) CSE Directorate for Computer and Information Science and Engineering |
| Start Date: | February 15, 2015 |
| End Date: | January 31, 2016 (Estimated) |
| Total Intended Award Amount: | $50,000.00 |
| Total Awarded Amount to Date: | $58,000.00 |
| Funds Obligated to Date: |
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| History of Investigator: |
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| Recipient Sponsored Research Office: |
101 COMMONWEALTH AVE AMHERST MA US 01003-9252 (413)545-0698 |
| Sponsor Congressional District: |
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| Primary Place of Performance: |
100 Natural Resources Way Amherst MA US 01003-9292 |
| Primary Place of
Performance Congressional District: |
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| Unique Entity Identifier (UEI): |
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| Parent UEI: |
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| NSF Program(s): | EDUCATION AND WORKFORCE |
| Primary Program Source: |
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| Program Reference Code(s): |
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| Program Element Code(s): |
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| Award Agency Code: | 4900 |
| Fund Agency Code: | 4900 |
| Assistance Listing Number(s): | 47.070 |
ABSTRACT
The CI TraCS Research Starter Supplement to the Fellowship for Transformative Computational
Science using Cyber Infrastructure requests a high performance computing cluster. The PI plans to utilize it
to develop, debug, and deploy a comprehensive computational simulation platform for the numerical
simulation of coupled electro-thermal and thermoelectric transport in semiconductor nanostructures.
PROJECT OUTCOMES REPORT
Disclaimer
This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.
The major activity of this project was the specification, purchase, and installation of a high performance computing cluster. The project provided funding for the purchase of the computing cluster only. The process of specifying, purchasing, and installing the cluster took several iterations between the PI Z. Aksamija and the Office of Information Technology at the University of Massachusetts-Amherst. They served as liaison between the PI and the vendor and also coordinated the installation of the cluster in the Massachusetts Green High Performance Computing Center (MGHPCC) in Holyoke, MA.
The MGHPCC is a shared facility supported and used by the 5 leading schools in the New England area with over 200K ft^2 of space powered by green energy from the nearby (<1 mile) hydro power plant on the Connecticut river. The UMass model allows faculty to purchase agreements to gain priority access to part of the hardware with free technical support by the university Office of Information Technology.
The actual cluster (or the portion for which the Research Starter/this proposal provided) contains a total of 6 blades in a Dell PowerEdge 1000e rack. Each blade contains 2 Intel CPUs with 10 cores per CPU, totaling 120 cores. The cluster also includes dedicated storage (10TB). The cluster was finalized and made available to the PI on March 15th, after the end date of the grant. However, the cluster continues to support the PI's research and accelerate time-to-discovery of novel nanostructured materials for energy applications.
Since the installation, the hardware has been in full use by my research group to study vibrational modes of semiconductor alloys (such as SiGe, and SiSn) and 2-dimensional materials (graphene and transition metal dichalcogenides). We use the code Quantum Espresso (QE) for these calculations from first principles. We use the output of QE in combination with an in-house Boltzmann solver code, which the PI Z. Aksamija developed during his postdoctoral work funded by the NSF CI TraCS fellowship (2011-2013), to study thermal transport in nanostructures made from aforementioned 3-dimensional alloys (predominantly group IV including SiGe and SiSn) and 2-dimensional materials. We are emphasizing in our work the role of extrinsic effects, such as boundaries of a nanostructure, grain boundaries in poly/nanocrystalline materials, and heterogeneous interfaces between dissimilar materials.
The research results obtained using the cluster, in the relatively short time since it was installed, show that extrinsic effects are very significant in both 2D and 3D nanostructures and dominate the transfer of heat across grain boundaries in both types of materials. This finding has potential impact on heat management in next-generation nanoelectronics but more immediately in designing more efficient solid-state thermo-electric (TE) energy converters for waste-heat scavenging from the many heat sources (car exhaust, industrial plants, etc.). The reduction of thermal conductivity we observe in group IV alloys points the way to novel TE converters which take advantage of the combination of alloy disorder and nanostructuring in the form of thin films to achieve larger TE conversion efficiency. The computing cluster funded by this award will continue to accelerate calculations of thermal and thermo-electric properties of nanostructured alloys and 2-dimensional materials for nanoelectronics and energy applications.
Last Modified: 05/10/2016
Modified by: Zlatan Aksamija
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