Quantum mechanical description of displacement damage formation

M. J. Beck, R. Hatcher, R. D. Schrimpf, D. M. Fleetwood, S. T. Pantelides

Research output: Contribution to journalArticlepeer-review

20 Scopus citations


Atomic-scale processes during displacement damage formation have been previously studied using molecular dynamics (MD) calculations and empirical potentials. Low-energy displacements < keV) are characterized by a high cross-section for producing secondary knock-on atoms and damage clusters, and determine the threshold displacement energy (an important parameter in NIEL calculations). Here we report first-principles, parameter-free quantum mechanical calculations of the dynamics of low-energy displacement damage events. We find that isolated defects formed by direct displacements result from damage events of ≤100 eV. For higher energy events, the initial defect profile, which subsequently undergoes thermal annealing to give rise to a final stable defect profile, is the result of the relaxation and recrystallization of an appreciable volume of significantly disordered and locally heated crystal surrounding the primary knock-on atom displacement trajectory.

Original languageEnglish
Pages (from-to)1906-1912
Number of pages7
JournalIEEE Transactions on Nuclear Science
Issue number6
StatePublished - Dec 2007

Bibliographical note

Funding Information:
Manuscript received July 21, 2007; revised September 5, 2007. This work was supported by the Air Force Office of Scientific Research (AFOSR) MURI program. The calculations were conducted at the U.S. Army Research Laboratory MSRC.


  • Density functional theory
  • Displacement damage
  • Local melting

ASJC Scopus subject areas

  • Nuclear and High Energy Physics
  • Nuclear Energy and Engineering
  • Electrical and Electronic Engineering


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