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

Title: Molecular dynamics modeling of atomic displacement cascades in 3C-SiC: Comparison of interatomic potentials

Journal Article · · Journal of Nuclear Materials
 [1];  [1];  [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
+ Show Author Affiliations

We used molecular dynamics modeling of atomic displacement cascades to characterize the nature of primary radiation damage in 3C-SiC. We demonstrated that the most commonly used interatomic potentials are inconsistent with ab initio calculations of defect energetics. Both the Tersoff potential used in this work and a modified embedded-atom method potential reveal a barrier to recombination of the carbon interstitial and carbon vacancy which is much higher than the density functional theory (DFT) results. The barrier obtained with a newer potential by Gao and Weber is closer to the DFT result. This difference results in significant differences in the cascade production of point defects. We have completed both 10 keV and 50 keV cascade simulations in 3C-SiC at a range of temperatures. In contrast to the Tersoff potential, the Gao-Weber potential produces almost twice as many C vacancies and interstitials at the time of maximum disorder (~0.2 ps) but only about 25% more stable defects at the end of the simulation. Only about 20% of the carbon defects produced with the Tersoff potential recombine during the in-cascade annealing phase, while about 60% recombine with the Gao-Weber potential.

Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Fusion Energy Sciences (FES)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
1223649
Alternate ID(s):
OSTI ID: 1252001
Journal Information:
Journal of Nuclear Materials, Vol. 465; ISSN 0022-3115
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 21 works
Citation information provided by
Web of Science

References (28)

Silicon Carbide Electronic Materials and Devices journal March 1997
Electron-irradiation-induced crystalline to amorphous transition in α-Sic single crystals journal January 1990
Electron-irradiation-induced crystalline-to-amorphous transition in β-SiC single crystals journal January 1992
Damage accumulation and defect relaxation in 4 H − SiC journal September 2004
Response of nanocrystalline 3 C silicon carbide to heavy-ion irradiation journal October 2009
Neutron irradiation induced amorphization of silicon carbide journal July 1999
The expansion of silicon carbide by neutron irradiation at high temperature journal June 1971
The development of silicon carbide as a routine irradiation temperature monitor, and its calibration in a thermal reactor journal September 1976
Radiation swelling of SiC under neutron irradiation journal December 2002
Modeling solid-state chemistry: Interatomic potentials for multicomponent systems journal March 1989
Displacement threshold energies in β-SiC journal March 1998
Empirical potential approach for defect properties in 3C-SiC journal May 2002
Native defect properties in β-SiC: Ab initio and empirical potential calculations journal June 2001
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Soft self-consistent pseudopotentials in a generalized eigenvalue formalism journal April 1990
Optimized pseudopotentials journal January 1990
Generalized Gradient Approximation Made Simple journal October 1996
Intrinsic point defects in crystalline silicon: Tight-binding molecular dynamics studiesof self-diffusion, interstitial-vacancy recombination, and formation volumes journal June 1997
Computer Generation of Structural Models of Amorphous Si and Ge journal April 1985
Long-time relaxation of ion-bombarded silicon studied with the kinetic activation-relaxation technique: Microscopic description of slow aging in a disordered system journal December 2013
Replenish and Relax: Explaining Logarithmic Annealing in Ion-Implanted c -Si journal September 2013
Thermal effects in 10keV Si PKA cascades in 3C–SiC journal April 2009
Irradiation-induced defect clustering and amorphization in silicon carbide journal December 2010
Theoretical study of the recombination of Frenkel pairs in irradiated silicon carbide journal February 2007
Energy barriers for point-defect reactions in 3 C -SiC journal August 2013
Molecular dynamics determination of defect energetics in beta -SiC using three representative empirical potentials journal September 1995
High-energy collision cascades in tungsten: Dislocation loops structure and clustering scaling laws journal August 2013

Cited By (3)

A study of irradiation effects in TiO 2 using molecular dynamics simulation and complementary in situ transmission electron microscopy journal September 2018
Investigations of irradiation effects in crystalline and amorphous SiC journal October 2019
Modeling of Radiation-Induced Defect Recovery in 3C-SiC Under High Field Bias Conditions preprint January 2019

Similar Records

Atomistic Simulations on the Thermal Stability of the Antisite Pair in 3C- and 4H-SiC
Journal Article · Fri Mar 31 00:00:00 EST 2006 · Physical Review. B, Condensed Matter · OSTI ID:1223649
Atomic Scale Simulation of 50 keV Si Displacement Cascades in Beta-SiC
Journal Article · Sat Jan 01 00:00:00 EST 2000 · Physical Review. B, Condensed Matter · OSTI ID:1223649
Atomic-scale simulation of 50 keV Si displacement cascades in {beta}-SiC
Journal Article · Thu Feb 01 00:00:00 EST 2001 · Physical Review B · OSTI ID:1223649

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY