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

Title: Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF

Abstract

Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density.

Authors:
 [1];  [2];  [2];  [2];  [1];  [3]
  1. Department of Engineering Science and Mechanics; Pennsylvania State University; University Park; USA
  2. Department of Physics and School of Engineering and Applied Sciences; Harvard University; Cambridge; USA
  3. Department of Mechanical and Nuclear Engineering; Pennsylvania State University; University Park; USA
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Fluid Interface Reactions, Structures and Transport Center (FIRST)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1386359
DOE Contract Number:  
ERKCC61
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Chemistry Chemical Physics. PCCP (Print); Journal Volume: 17; Journal Issue: 5; Related Information: FIRST partners with Oak Ridge National Laboratory (lead); Argonne National Laboratory; Drexel University; Georgia State University; Northwestern University; Pennsylvania State University; Suffolk University; Vanderbilt University; University of Virginia
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; catalysis (heterogeneous), solar (fuels), energy storage (including batteries and capacitors), hydrogen and fuel cells, electrodes - solar, mechanical behavior, charge transport, materials and chemistry by design, synthesis (novel materials)

Citation Formats

Ostadhossein, Alireza, Cubuk, Ekin D., Tritsaris, Georgios A., Kaxiras, Efthimios, Zhang, Sulin, and van Duin, Adri C. T. Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF. United States: N. p., 2015. Web. doi:10.1039/c4cp05198j.
Ostadhossein, Alireza, Cubuk, Ekin D., Tritsaris, Georgios A., Kaxiras, Efthimios, Zhang, Sulin, & van Duin, Adri C. T. Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF. United States. doi:10.1039/c4cp05198j.
Ostadhossein, Alireza, Cubuk, Ekin D., Tritsaris, Georgios A., Kaxiras, Efthimios, Zhang, Sulin, and van Duin, Adri C. T. Thu . "Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF". United States. doi:10.1039/c4cp05198j.
@article{osti_1386359,
title = {Stress effects on the initial lithiation of crystalline silicon nanowires: reactive molecular dynamics simulations using ReaxFF},
author = {Ostadhossein, Alireza and Cubuk, Ekin D. and Tritsaris, Georgios A. and Kaxiras, Efthimios and Zhang, Sulin and van Duin, Adri C. T.},
abstractNote = {Silicon (Si) has been recognized as a promising anode material for the next-generation high-capacity lithium (Li)-ion batteries because of its high theoretical energy density.},
doi = {10.1039/c4cp05198j},
journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
number = 5,
volume = 17,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}