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

Journal Article · Fri Sep 01 00:00:00 EDT 2006 · Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):6-11

DOI:https://doi.org/10.1016/j.nimb.2006.04.075· OSTI ID:891411

Corrales, Louis R; Devanathan, Ram

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.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 891411
• Report Number(s): PNNL-SA-46662; 8208; KC0301020; KC0201020; TRN: US0605355
• Journal Information: Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 250(1-2):6-11, 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

Related Subjects

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