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Title: Characterization of Energy Conservation in Primary Knock-On Atom Cascades: Ballistic Phase Effects on Variable Time Steps

Abstract

Non-equilibrium molecular dynamics simulation trajectories must in principle conserve energy along the entire path. Processes exist in high-energy primary knock-on atom cascades that can affect the energy conservation, specifically during the ballistic phase where collisions bring atoms into very close proximities. The solution, in general, is to reduce the time step size of the simulation. This work explores the effects of variable time step algorithms and the effects of specifying a maximum displacement. The period of the ballistic phase can be well characterized by methods developed in this work to monitor the kinetic energy dissipation during a high-energy cascade.

Authors:
;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
891411
Report Number(s):
PNNL-SA-46662
8208; KC0301020; KC0201020; TRN: US0605355
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):6-11
Additional Journal Information:
Journal Name: Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):6-11
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS; MOLECULAR DYNAMICS METHOD; ALGORITHMS; ATOMS; ENERGY CONSERVATION; KINETIC ENERGY; NUCLEAR CASCADES; KNOCK-ON REACTIONS; molecular dynamics; ballistic phase effects; atom cascades; Environmental Molecular Sciences Laboratory

Citation Formats

Corrales, Louis R, and Devanathan, Ram. Characterization of Energy Conservation in Primary Knock-On Atom Cascades: Ballistic Phase Effects on Variable Time Steps. United States: N. p., 2006. Web. doi:10.1016/j.nimb.2006.04.075.
Corrales, Louis R, & Devanathan, Ram. Characterization of Energy Conservation in Primary Knock-On Atom Cascades: Ballistic Phase Effects on Variable Time Steps. United States. https://doi.org/10.1016/j.nimb.2006.04.075
Corrales, Louis R, and Devanathan, Ram. 2006. "Characterization of Energy Conservation in Primary Knock-On Atom Cascades: Ballistic Phase Effects on Variable Time Steps". United States. https://doi.org/10.1016/j.nimb.2006.04.075.
@article{osti_891411,
title = {Characterization of Energy Conservation in Primary Knock-On Atom Cascades: Ballistic Phase Effects on Variable Time Steps},
author = {Corrales, Louis R and Devanathan, Ram},
abstractNote = {Non-equilibrium molecular dynamics simulation trajectories must in principle conserve energy along the entire path. Processes exist in high-energy primary knock-on atom cascades that can affect the energy conservation, specifically during the ballistic phase where collisions bring atoms into very close proximities. The solution, in general, is to reduce the time step size of the simulation. This work explores the effects of variable time step algorithms and the effects of specifying a maximum displacement. The period of the ballistic phase can be well characterized by methods developed in this work to monitor the kinetic energy dissipation during a high-energy cascade.},
doi = {10.1016/j.nimb.2006.04.075},
url = {https://www.osti.gov/biblio/891411}, journal = {Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):6-11},
number = ,
volume = ,
place = {United States},
year = {Fri Sep 01 00:00:00 EDT 2006},
month = {Fri Sep 01 00:00:00 EDT 2006}
}