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Title: Mesoscale Design of Magnetoelectric Nanocomposites

Abstract

This is a final report for a transient program that was issued to Virginia Tech as a new program (DE-SC0001450), rather than as a renewal to our existing program (DE-FG02-06ER46290). The renewal proposal was submitted in November 2014, but because of confusion in the negotiations got issued as a new program. Subsequently, a correction was made where the new program (DE-SC0001450) was terminated, and a renewal to the existing program (DE-FG02-06ER46290) issued. About $8,000 was expended on the new program before the mistake was discovered, and actions begun to correct it. The Department of Materials Science and Engineering at Virginia Tech issued a ‘Letter of Guarantee’ to the University to continue work while the issues were sorted out. The renewal proposal (DE-FG02-06ER46290) that was eventually funded was the same one as the new proposal (DE-SC0001450) that was initially funded. The $8,000 expended on the new proposal was subtracted from the eventual amount given in the renewal proposal. Here, we submit the final report for this new program (DE-SC0001450) that was terminated. Since the Statement of Work was identical to the renewal proposal (DE-FG02-06ER46290), we submit to you as the final report for the new program (DE-SC0001450) the same information thatmore » we submitted as our annual report for DE-FG02-06ER46290 that was submitted to the program manager (Refik Kortan) in June 2016.« less

Authors:
 [1];  [1]
  1. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Publication Date:
Research Org.:
Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1322987
DOE Contract Number:
SC0014450
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Viehland, Dwight, and Priya, Shashank. Mesoscale Design of Magnetoelectric Nanocomposites. United States: N. p., 2016. Web. doi:10.2172/1322987.
Viehland, Dwight, & Priya, Shashank. Mesoscale Design of Magnetoelectric Nanocomposites. United States. doi:10.2172/1322987.
Viehland, Dwight, and Priya, Shashank. 2016. "Mesoscale Design of Magnetoelectric Nanocomposites". United States. doi:10.2172/1322987. https://www.osti.gov/servlets/purl/1322987.
@article{osti_1322987,
title = {Mesoscale Design of Magnetoelectric Nanocomposites},
author = {Viehland, Dwight and Priya, Shashank},
abstractNote = {This is a final report for a transient program that was issued to Virginia Tech as a new program (DE-SC0001450), rather than as a renewal to our existing program (DE-FG02-06ER46290). The renewal proposal was submitted in November 2014, but because of confusion in the negotiations got issued as a new program. Subsequently, a correction was made where the new program (DE-SC0001450) was terminated, and a renewal to the existing program (DE-FG02-06ER46290) issued. About $8,000 was expended on the new program before the mistake was discovered, and actions begun to correct it. The Department of Materials Science and Engineering at Virginia Tech issued a ‘Letter of Guarantee’ to the University to continue work while the issues were sorted out. The renewal proposal (DE-FG02-06ER46290) that was eventually funded was the same one as the new proposal (DE-SC0001450) that was initially funded. The $8,000 expended on the new proposal was subtracted from the eventual amount given in the renewal proposal. Here, we submit the final report for this new program (DE-SC0001450) that was terminated. Since the Statement of Work was identical to the renewal proposal (DE-FG02-06ER46290), we submit to you as the final report for the new program (DE-SC0001450) the same information that we submitted as our annual report for DE-FG02-06ER46290 that was submitted to the program manager (Refik Kortan) in June 2016.},
doi = {10.2172/1322987},
journal = {},
number = ,
volume = ,
place = {United States},
year = 2016,
month = 9
}

Technical Report:

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  • Theory and modeling of chessboard-like self-assembling of vertically aligned columnar nanostructures in films has been developed. By means of modeling and three-dimensional computational simulations, we proposed a novel self-assembly process that can produce good chessboard nanostructure architectures through a pseudo-spinodal decomposition of an epitaxial film under optimal thermodynamic and crystallographic conditions (appropriate choice of the temperature, composition of the film, and crystal lattice parameters of the film and substrate). These conditions are formulated. The obtained results have been published on Nano Letters. Based on the principles of the formation of chessboard nanostructured films, we are currently trying to find goodmore » decomposing material systems that satisfy the optimal conditions to produce the chessboard nanostructure architecture. In addition we are under way doing 'computer experiments' to look for the appropriate materials with the chessboard columnar nanostructures, as a potential candidate for engineering of optical devices, high-efficiency multiferroics, and high-density magnetic perpendicular recording media. We are also currently to investigate the magnetoelectric response of multiferroic chessboard nanostructures under applied electric/magnetic fields. A unified 3-dimensional phase field theory of the strain-mediated magnetoelectric effect in magnetoelectric composites is developed. The theory is based on the established equivalency paradigm: we proved that by using a variational priciple the exact values of the electric, magnetic and strain fields in a magnetoelectric composite of arbitrary morphology and their coupled magneto-electric-mechanical response can be evaluated by considering an equivalent homogeneous system with the specially chosen effective eigenstrain, polarization and magnetization. These equivalency parameters are spatially inhomogeneous fields, which are obtained by solving the time-dependent Ginzburg-Landau equations. The paper summarizing these results is to be submitted to JAP. We are currently using the computational model based on the unified phase field theory to predict the local and overall response of the magnetoelectric composites with arbitrary configuration under applied fields, and to find the optimal composite microstructure that produces the strongest ME coupling. We have developed modeling and simulations to support Dr. S. Pryia efforts to produce the strongest ME coupling by searching the optimal configuration of applied electric/magnetic fields, and microstructure of polycrystalline multiferroics. An analytical model demonstrates that the optimization of a magnetoelectric (ME) coupling of a laminar magnetic/piezoelectric polycrystalline composite could be obtained by a proper choice of the magnetic and electric poling directions and the directions of the applied a.c. fields. The results have been published on JAP. Our next step is to determine the domain of optimal parameters and configurations by using our optimization theory and computational modeling.« less
  • Biphasic composites are the key towards achieving enhanced magnetoelectric response. In order understand the control behavior of the composites and resultant symmetry of the multifunctional product tensors, we need to synthesized model material systems with the following features (i) interface formation through either deposition control or natural decomposition; (ii) a very high interphase-interfacial area, to maximize the ME coupling; and (iii) an equilibrium phase distribution and morphology, resulting in preferred crystallographic orientation relations between phases across the interphase-interfacial boundaries. This thought process guided the experimental evolution in this program. We initiated the research with the co-fired composites approach and thenmore » moved on to the thin film laminates deposited through the rf-magnetron sputtering and pulsed laser deposition process« less
  • This subcontract is aimed at developing the mesoscale computational capability to help ensure success of the project “Multiscale Capability for Exploring Transport Phenomena in Battery” at the Lawrence Livermore National Laboratory (LLNL). We develop an efficient computer code that implements the smoothed boundary method for simulating charge transport and coupled microstructure evolution in battery electrode architectures.
  • A study was conducted to evaluate the capabilities of different numerical methods used to represent microstructure behavior at the mesoscale for irradiated material using an idealized benchmark problem. The purpose of the mesoscale benchmark problem was to provide a common basis to assess several mesoscale methods with the objective of identifying the strengths and areas of improvement in the predictive modeling of microstructure evolution. In this work, mesoscale models (phase-field, Potts, and kinetic Monte Carlo) developed by PNNL, INL, SNL, and ORNL were used to calculate the evolution kinetics of intra-granular fission gas bubbles in UO2 fuel under post-irradiation thermalmore » annealing conditions. The benchmark problem was constructed to include important microstructural evolution mechanisms on the kinetics of intra-granular fission gas bubble behavior such as the atomic diffusion of Xe atoms, U vacancies, and O vacancies, the effect of vacancy capture and emission from defects, and the elastic interaction of non-equilibrium gas bubbles. An idealized set of assumptions was imposed on the benchmark problem to simplify the mechanisms considered. The capability and numerical efficiency of different models are compared against selected experimental and simulation results. These comparisons find that the phase-field methods, by the nature of the free energy formulation, are able to represent a larger subset of the mechanisms influencing the intra-granular bubble growth and coarsening mechanisms in the idealized benchmark problem as compared to the Potts and kinetic Monte Carlo methods. It is recognized that the mesoscale benchmark problem as formulated does not specifically highlight the strengths of the discrete particle modeling used in the Potts and kinetic Monte Carlo methods. Future efforts are recommended to construct increasingly more complex mesoscale benchmark problems to further verify and validate the predictive capabilities of the mesoscale modeling methods used in this study.« less