Molecular dynamics simulation of threshold displacement energies in zircon

Journal Article · Thu Oct 15 00:00:00 EDT 2009 · Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 267(20):3431-3436

DOI:https://doi.org/10.1016/j.nimb.2009.07.023· OSTI ID:967930

Moreira, Pedro A; Devanathan, Ramaswami; Yu, Jianguo; Weber, William J

Molecular-dynamics simulations were used to examine the displacement threshold energy (Ed) surface for Zr, Si and O in zircon using two different interatomic potentials. For each sublattice, the simulation was repeated from different initial conditions to estimate the uncertainty in the calculated value of Ed. The displacement threshold energies vary considerably with crystallographic direction and sublattice. The average displacement energy calculated with a recently developed transferable potential is about 120 and 60 eV for cations and anions, respectively. The oxygen displacement energy shows good agreement with experimental estimates in ceramics.

• 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: 967930
• Report Number(s): PNNL-SA-66421; 30472; 34899; KC0201020; TRN: US0904519
• Journal Information: Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms, 267(20):3431-3436, Vol. 267, Issue 20
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
MOLECULAR DYNAMICS METHOD
ZIRCONIUM
SILICON
OXYGEN
THRESHOLD ENERGY
ZIRCON
ATOMIC DISPLACEMENTS
Zircon
Molecular dynamics
Radiation effects
Displacement energy
Environmental Molecular Sciences Laboratory