skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Molecular Dynamics (MD) Simulations Based Design and Process Optimization of Solar Cells.

Abstract

Abstract not provided.

Authors:
; ;  [1];  [1]; ;  [1]
  1. (UTEP)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1241668
Report Number(s):
SAND2014-18012PE
537712
DOE Contract Number:
AC04-94AL85000
Resource Type:
Conference
Resource Relation:
Conference: Proposed for presentation at the Autumn School on Microstructural Characterization and Modelling of Thin-Film Solar Cells held November 2-7, 2014 in Berlin, Germany.
Country of Publication:
United States
Language:
English

Citation Formats

Zhou, Xiaowang, Chavez, Jose Juan, B. Aguirre, R. Aguirre, Cruz-Campa, Jose Luis, and D. Zubia. Molecular Dynamics (MD) Simulations Based Design and Process Optimization of Solar Cells.. United States: N. p., 2014. Web.
Zhou, Xiaowang, Chavez, Jose Juan, B. Aguirre, R. Aguirre, Cruz-Campa, Jose Luis, & D. Zubia. Molecular Dynamics (MD) Simulations Based Design and Process Optimization of Solar Cells.. United States.
Zhou, Xiaowang, Chavez, Jose Juan, B. Aguirre, R. Aguirre, Cruz-Campa, Jose Luis, and D. Zubia. Mon . "Molecular Dynamics (MD) Simulations Based Design and Process Optimization of Solar Cells.". United States. doi:. https://www.osti.gov/servlets/purl/1241668.
@article{osti_1241668,
title = {Molecular Dynamics (MD) Simulations Based Design and Process Optimization of Solar Cells.},
author = {Zhou, Xiaowang and Chavez, Jose Juan and B. Aguirre and R. Aguirre and Cruz-Campa, Jose Luis and D. Zubia},
abstractNote = {Abstract not provided.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Sep 01 00:00:00 EDT 2014},
month = {Mon Sep 01 00:00:00 EDT 2014}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

Save / Share:
  • Abstract not provided.
  • Some four years ago it was suggested that in the new generation of heavy ion accelerator storage rings for multiply charged ions, being planned in Europe, one may well attain internal temperatures that would correspond to very cold plasmas. Since that time, the techniques of electron or laser cooling of such beams has evolved and it may well be possible to reach temperatures corresponding to a plasma coupling parameter {Gamma} >> 100. I was fortunate to have had an opportunity to collaborate during 1986-87 with my former colleague Aneesur Rahman, of Molecular Dynamics fame, and we adapted the MD methodmore » to the calculation of the properties of cold confined plasmas. After Rahman's premature death two years ago I have continued the exploration of these systems and would like to summarize the results here. 9 refs., 10 figs.« less
  • The results of molecular dynamics (MD) displacement cascade simulations in bcc iron have been used to obtain effective cross sections for two measures of primary damage production: (1) the number of surviving point defects expressed as a fraction of the displacements calculated using the standard secondary displacement model of Norgett, Robinson, and Torrens (NRT), and (2) the fraction of the surviving interstitials contained in clusters that formed during the cascade event. Primary knockon atom spectra for iron obtained from the SPECTER code have been used to weight these MD-based damage production cross sections in order to obtain spectrally-averaged values formore » several locations in commercial fission reactors and materials test reactors. An evaluation of these results indicates that neutron energy spectrum differences between the various enviromnents do not lead to significant differences between the average primary damage formation parameters. In particular, the defect production cross sections obtained for PWR and BWR neutron spectra were not significantly different. The variation of the defect production cross sections as a function of depth into the reactor pressure vessel wall is used as a sample application of the cross sections. A slight difference between the attenuation behavior of the PWR and BWR was noted; this difference could be explained by a subtle difference in the energy dependence of the neutron spectra. Overall, the simulations support the continued use of dpa as a damage correlation parameter.« less
  • Displacement cascade formation in iron has been investigated by the method of molecular dynamics (MD) for cascade energies up to 40 keV. The results of these simulations have been used in the SPECOMP code to obtain effective, energy-dependent cross sections for two measures of primary damage production: (1) the number of surviving point defects expressed as a fraction of the those predicted by the standard secondary displacement model by Norgett, Robinson, and Torrens (NRT), and (2) the fraction of the surviving interstitials contained in clusters that formed during the cascade event. The primary knockon atom spectra for iron obtained frommore » the SPECTER code have been used to weight these MD-based damage production cross sections in order to obtain spectrally-averaged values for several locations in commercial fission reactors and test reactors. An evaluation of these results indicates that neutron energy spectrum differences between the various environments do not lead to significant differences between the average primary damage formation parameters. In particular, spectrum-averaged defect production cross sections obtained for PWR and BWR neutron spectra were not significantly different. A representative application of the new defect production cross sections is provided by examining how they vary as a function of depth into the reactor pressure vessel wall. A slight difference was noted between the damage attenuation in a PWR vessel and a BWR vessel. This observation could be explained by a subtle difference in the energy dependence of the neutron spectra. Overall, the simulations indicate that spectrum-averaged defect production cross sections do not vary much among the various environments in light-water moderated fission reactors. As such, the results support the use of dpa as a damage correlation parameter and provide guidance for choosing the primary damage source term in kinetic embrittlement models.« less
  • Abstract not provided.