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Title: Final report: Constructing comprehensive models of grain boundaries using high-throughput experiments

Abstract

This is the final report on project DE-SC0008926. The goal of this project was to create capabilities for constructing, analyzing, and modeling experimental databases of the crystallographic characters and physical properties of thousands of individual grain boundaries (GBs) in polycrystalline metals. This project focused on gallium permeation through aluminum (Al) GBs and hydrogen uptake into nickel (Ni) GBs as model problems. This report summarizes the work done within the duration of this project (including the original three-year award and the subsequent one-year renewal), i.e. from August 1, 2012 until April 30, 2016.

Authors:
 [1];  [2];  [2]
  1. Texas A & M Univ., College Station, TX (United States)
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Publication Date:
Research Org.:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1310355
Report Number(s):
DOE-MASS-08926-1
DOE Contract Number:
SC0008926
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; grain boundaries; high-throughput experiments; microstructure modeling

Citation Formats

Demkowicz, Michael, Schuh, Christopher, and Marzouk, Youssef. Final report: Constructing comprehensive models of grain boundaries using high-throughput experiments. United States: N. p., 2016. Web. doi:10.2172/1310355.
Demkowicz, Michael, Schuh, Christopher, & Marzouk, Youssef. Final report: Constructing comprehensive models of grain boundaries using high-throughput experiments. United States. doi:10.2172/1310355.
Demkowicz, Michael, Schuh, Christopher, and Marzouk, Youssef. 2016. "Final report: Constructing comprehensive models of grain boundaries using high-throughput experiments". United States. doi:10.2172/1310355. https://www.osti.gov/servlets/purl/1310355.
@article{osti_1310355,
title = {Final report: Constructing comprehensive models of grain boundaries using high-throughput experiments},
author = {Demkowicz, Michael and Schuh, Christopher and Marzouk, Youssef},
abstractNote = {This is the final report on project DE-SC0008926. The goal of this project was to create capabilities for constructing, analyzing, and modeling experimental databases of the crystallographic characters and physical properties of thousands of individual grain boundaries (GBs) in polycrystalline metals. This project focused on gallium permeation through aluminum (Al) GBs and hydrogen uptake into nickel (Ni) GBs as model problems. This report summarizes the work done within the duration of this project (including the original three-year award and the subsequent one-year renewal), i.e. from August 1, 2012 until April 30, 2016.},
doi = {10.2172/1310355},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2016,
month = 8
}

Technical Report:

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  • A study on the melting of grain boundaries of rotating copper and silver spheres-on-a-plate was conducted in order to test whether metals undergo complete melting at temperatures below melting temperatures. Essentially all the boundaries in the experiments at 0.96 T/sub M/ and 0.99 T/sub M/ could not have been completely melted. Instead, it appears that they remained ''crystalline'' and that the rotations occurred because of the dependence of their energy on crystal misorientation. Possible situations include a variety of cases where the boundary is considerably disordered but where the atomic positions are still highly correlated with the atomic positions inmore » the two grains adjoining the boundary slab. This conclusion is consistent with numerous previous interpretations of these experiments. 18 refs., 1 fig., 1 tab.« less
  • We have developed two processes with the Biomek FX robot to construct 454 titanium and Illumina libraries in order to meet the increasing library demands. All modifications in the library construction steps were made to enable the adaptation of the entire processes to work with the 96-well plate format. The key modifications include the shearing of DNA with Covaris E210 and the enzymatic reaction cleaning and fragment size selection with SPRI beads and magnetic plate holders. The construction of 96 Titanium libraries takes about 8 hours from sheared DNA to ssDNA recovery. The processing of 96 Illumina libraries takes lessmore » time than that of the Titanium library process. Although both processes still require manual transfer of plates from robot to other work stations such as thermocyclers, these robotic processes represent about 12- to 24-folds increase of library capacity comparing to the manual processes. To enable the sequencing of many libraries in parallel, we have also developed sets of molecular barcodes for both library types. The requirements for the 454 library barcodes include 10 bases, 40-60percent GC, no consecutive same base, and no less than 3 bases difference between barcodes. We have used 96 of the resulted 270 barcodes to construct libraries and pool to test the ability of accurately assigning reads to the right samples. When allowing 1 base error occurred in the 10 base barcodes, we could assign 99.6percent of the total reads and 100percent of them were uniquely assigned. As for the Illumina barcodes, the requirements include 4 bases, balanced GC, and at least 2 bases difference between barcodes. We have begun to assess the ability to assign reads after pooling different number of libraries. We will discuss the progress and the challenges of these scale-up processes.« less
  • This final report summarizes research undertaken collaboratively between Princeton University, the NOAA Geophysical Fluid Dynamics Laboratory on the Princeton University campus, the State University of New York at Stony Brook, and the University of California, Los Angeles between September 1, 2000, and November 30, 2006, to do fundamental research on ocean iron fertilization as a means to enhance the net oceanic uptake of CO2 from the atmosphere. The approach we proposed was to develop and apply a suite of coupled physical-ecologicalbiogeochemical models in order to (i) determine to what extent enhanced carbon fixation from iron fertilization will lead to anmore » increase in the oceanic uptake of atmospheric CO2 and how long this carbon will remain sequestered (efficiency), and (ii) examine the changes in ocean ecology and natural biogeochemical cycles resulting from iron fertilization (consequences). The award was funded in two separate three-year installments: • September 1, 2000 to November 30, 2003, for a project entitled “Ocean carbon sequestration by fertilization: An integrated biogeochemical assessment.” A final report was submitted for this at the end of 2003 and is included here as Appendix 1. • December 1, 2003 to November 30, 2006, for a follow-on project under the same grant number entitled “Carbon sequestration by patch fertilization: A comprehensive assessment using coupled physical-ecological-biogeochemical models.” This report focuses primarily on the progress we made during the second period of funding subsequent to the work reported on in Appendix 1. When we began this project, we were thinking almost exclusively in terms of long-term fertilization over large regions of the ocean such as the Southern Ocean, with much of our focus being on how ocean circulation and biogeochemical cycling would interact to control the response to a given fertilization scenario. Our research on these types of scenarios, which was carried out largely during the first three years of our project, led to several major new insights on the interaction between ocean biogeochemistry and circulation. This work, which is described in 2 the following Section II on “Large scale fertilization,” has continued to appear in the literature over the past few years, including two high visibility papers in Nature. Early on in the first three years of our project, it became clear that small "patch-scale" fertilizations over limited regions of order 100 km diameter were much more likely than large scale fertilization, and we carried out a series of idealized patch fertilization simulations reported on in Gnanadesikan et al. (2003). Based on this paper and other results we had obtained by the end of our first three-year grant, we identified a number of important issues that needed to be addressed in the second three-year period of this grant. Section III on “patch fertilization” discusses the major findings of this phase of our research, which is described in two major manuscripts that will be submitted for publication in the near future. This research makes use of new more realistic ocean ecosystem and iron cycling models than our first paper on this topic. We have several major new insights into what controls the efficiency of iron fertilization in the ocean. Section IV on “model development” summarizes a set of papers describing the progress that we made on improving the ecosystem models we use for our iron fertilization simulations.« less