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

Title: Molecular Dynamics Simulations and XAFS (MD-XAFS)

Abstract

MD-XAFS (Molecular Dynamics X-ray Adsorption Fine Structure) makes the connection between simulation techniques that generate an ensemble of molecular configurations and the direct signal observed from X-ray measurement.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1349170
Report Number(s):
PNNL-SA-112385
KC0301050; KC0301050
DOE Contract Number:
AC05-76RL01830
Resource Type:
Book
Resource Relation:
Related Information: XAFS Techniques for Catalysts, Nanomaterials, and Surfaces, 251-270
Country of Publication:
United States
Language:
English
Subject:
MD-XAFS; DFT-MD; XAFS; molecular dynamics

Citation Formats

Schenter, Gregory K., and Fulton, John L.. Molecular Dynamics Simulations and XAFS (MD-XAFS). United States: N. p., 2017. Web. doi:10.1007/978-3-319-43866-5_18.
Schenter, Gregory K., & Fulton, John L.. Molecular Dynamics Simulations and XAFS (MD-XAFS). United States. doi:10.1007/978-3-319-43866-5_18.
Schenter, Gregory K., and Fulton, John L.. Fri . "Molecular Dynamics Simulations and XAFS (MD-XAFS)". United States. doi:10.1007/978-3-319-43866-5_18.
@article{osti_1349170,
title = {Molecular Dynamics Simulations and XAFS (MD-XAFS)},
author = {Schenter, Gregory K. and Fulton, John L.},
abstractNote = {MD-XAFS (Molecular Dynamics X-ray Adsorption Fine Structure) makes the connection between simulation techniques that generate an ensemble of molecular configurations and the direct signal observed from X-ray measurement.},
doi = {10.1007/978-3-319-43866-5_18},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jan 20 00:00:00 EST 2017},
month = {Fri Jan 20 00:00:00 EST 2017}
}

Book:
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 book.

Save / Share:
  • This is a report of work in progress on 10 million atom Molecular Dynamics (MD) simulations of nanoindentation of crystalline and amorphous silicon nitride (Si{sub 3}N{sub 4}). Nanoindentation is used to determine mechanical properties of extremely thin films such as hardness and elastic moduli. The authors report load-displacement curves for several Si{sub 3}N{sub 4} configurations using an idealized non-deformable indenter and analyze the local stress distributions in the vicinity of the indenter tip. Preliminary results for surface adhesion using Si{sub 3}N{sub 4} for both tip and substrate are also reported.
  • Tight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.
  • The authors have performed molecular-dynamics (MD) simulations of hydrogenated amorphous silicon (a-Si:H) thin-film growth using realistic many-body semiclassical potentials developed to describe Si-H interactions. In the MD model, it was assumed that SiH{sub 3}, SiH{sub 2} and the H radicals are main precursors for the thin-film growth. In MD simulations of a-Si:H thin-film growth by many significant precursor SiH{sub 3} radicals, they have evaluated average radical migration distances, defect ratios, hydrogen contents, and film growth rates as a function of different incident radical energies to know the effect of the radical energization on the properties. As a result of themore » comparison between the numerical and experimental results, it was observed that the agreement is fairly good, and that an increase of radical migration distance due to the radical energization is effective on a-Si:H thin-film growth with a low defect.« less