Energy barriers for point-defect reactions in 3C-SiC

Energy barriers of the key annealing reactions of neutral and charged point defects in SiC are calculated with ab initio density functional theory methods. In order to effectively search for the lowest energy migration paths the preliminary path is first established based on ab initio molecular dynamics (AIMD) simulations. The energy barrier of each hop is then calculated via climbing image nudged elastic band methods for paths guided by the AIMD simulations. The final paths and barriers are determined by comparing different pathways. The annealing reactions have important implications in understanding the amorphization, recovery, and other aspects of the radiation response of SiC. The results are compared with the literature data and experimental results on SiC recovery and amorphization. We propose that the C interstitial and Si antisite annealing reaction may provide a critical barrier that governs both the recovery stage III and amorphization processes.

[1]  Yanwen Zhang,et al.  Optimization of a hybrid exchange–correlation functional for silicon carbides , 2013 .

[2]  D. Morgan,et al.  Role of recombination kinetics and grain size in radiation-induced amorphization , 2012 .

[3]  W. J. Weber,et al.  Radiation effects in SiC for nuclear structural applications , 2012 .

[4]  F. Bruneval.  Methodological aspects of the GW calculation of the carbon vacancy in 3C-SiC , 2012 .

[5]  D. Morgan,et al.  Ab initio based rate theory model of radiation induced amorphization in β-SiC , 2011 .

[6]  Á. Gali,et al.  Accurate gap levels and their role in the reliability of other calculated defect properties , 2011 .

[7]  D. Morgan,et al.  Ag diffusion in cubic silicon carbide , 2011 .

[8]  F. Bruneval,et al.  Energetics and metastability of the silicon vacancy in cubic SiC , 2011, 1101.0720.

[9]  F. Gao,et al.  Irradiation-induced defect clustering and amorphization in silicon carbide , 2010 .

[10]  J. Crocombette,et al.  Evidence for a kinetic bias towards antisite formation in SiC nano-decomposition , 2010 .

[11]  S. Zinkle,et al.  Structural materials for fission & fusion energy , 2009 .

[12]  E. López‐Honorato,et al.  TRISO coated fuel particles with enhanced SiC properties , 2009 .

[13]  Gerhard Hobler,et al.  Monte Carlo Simulations of Defect Recovery within a 10 keV Collision Cascade in 3C-SiC , 2007 .

[14]  L. Pizzagalli,et al.  Theoretical study of the recombination of Frenkel pairs in irradiated silicon carbide , 2007, 0709.1402.

[15]  T. Kimoto,et al.  Deep level transient spectroscopy on as-grown and electron-irradiated p-type 4H-SiC epilayers , 2007 .

[16]  Á. Gali,et al.  Limits of the scaled shift correction to levels of interstitial defects in semiconductors , 2007 .

[17]  P. Turchi,et al.  Simulations of the mechanical properties of crystalline, nanocrystalline, and amorphous SiC and Si , 2007 .

[18]  B. Svensson,et al.  Annealing behavior between room temperature and 2000 °C of deep level defects in electron-irradiated n-type 4H silicon carbide , 2005 .

[19]  A. Hirata,et al.  Volume swelling of amorphous SiC during ion-beam irradiation , 2005 .

[20]  Yanwen Zhang,et al.  Temperature dependence of disorder accumulation and amorphization in Au-ion-irradiated 6H-SiC , 2004 .

[21]  W. J. Weber,et al.  Atomistic Study of Intrinsic Defect Migration in 3C-SiC , 2004 .

[22]  Alexander Mattausch,et al.  Ab initio study of the annealing of vacancies and interstitials in cubic SiC: Vacancy-interstitial recombination and aggregation of carbon interstitials , 2004 .

[23]  Á. Gali,et al.  Theoretical study of vacancy diffusion and vacancy-assisted clustering of antisites in SiC , 2003 .

[24]  Alexander Mattausch,et al.  Ab initio study of the migration of intrinsic defects in 3C-SiC , 2003, cond-mat/0309704.

[25]  Fei Gao,et al.  Recovery of close Frenkel pairs produced by low energy recoils in SiC , 2003 .

[26]  W. J. Weber,et al.  Promise and challenges of SiCf/SiC composites for fusion energy applications , 2002 .

[27]  W. J. Weber,et al.  Damage evolution and recovery on both Si and C sublattices in Al-implanted 4H–SiC studied by Rutherford backscattering spectroscopy and nuclear reaction analysis , 2002 .

[28]  L. Hobbs,et al.  Modeling chemical and topological disorder in irradiation-amorphized silicon carbide , 2002 .

[29]  M. Weidner,et al.  Vacancies and deep levels in electron-irradiated 6H SiC epilayers studied by positron annihilation and deep level transient spectroscopy , 2001 .

[30]  William J. Weber,et al.  Atomic scale simulation of defect production in irradiated 3C-SiC , 2001 .

[31]  W. J. Weber,et al.  Accumulation, dynamic annealing and thermal recovery of ion-beam-induced disorder in silicon carbide , 2001 .

[32]  W. J. Weber,et al.  Computer simulation of disordering and amorphization by Si and Au recoils in 3C--SiC , 2001 .

[33]  G. Henkelman,et al.  A climbing image nudged elastic band method for finding saddle points and minimum energy paths , 2000 .

[34]  W. J. Weber,et al.  Defect annealing kinetics in irradiated 6H–SiC , 2000 .

[35]  Akira Kohyama,et al.  Current status of SiC/SiC composites R&D , 1998 .

[36]  W. Weber,et al.  Structure and properties of ion-beam-modified (6H) silicon carbide , 1998 .

[37]  T. Ohshima,et al.  Intrinsic defects in cubic silicon carbide , 1997 .

[38]  A. Motta.  Amorphization of intermetallic compounds under irradiation - A review , 1997 .

[39]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[40]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[41]  R. Johnson,et al.  Status of silicon carbide (SiC) as a wide-bandgap semiconductor for high-temperature applications: A review , 1996 .

[42]  B. Berger,et al.  Structural freedom, topological disorder, and the irradiation-induced amorphization of ceramic structures , 1996 .

[43]  G. Kresse,et al.  Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set , 1996 .

[44]  E. Janzén,et al.  Dominant recombination center in electron‐irradiated 3C SiC , 1996 .

[45]  Hafner,et al.  Ab initio molecular dynamics for liquid metals. , 1995, Physical review. B, Condensed matter.

[46]  Payne,et al.  Periodic boundary conditions in ab initio calculations. , 1995, Physical review. B, Condensed matter.

[47]  Hafner,et al.  Ab initio molecular-dynamics simulation of the liquid-metal-amorphous-semiconductor transition in germanium. , 1994, Physical review. B, Condensed matter.

[48]  R. Davis,et al.  Hall measurements as a function of temperature on monocrystalline SiC thin films , 1990 .

[49]  E. Sakuma,et al.  Electron spin resonance in electron-irradiated 3C-SiC , 1989 .

[50]  Wang,et al.  Formation energies, abundances, and the electronic structure of native defects in cubic SiC. , 1988, Physical review. B, Condensed matter.

[51]  R. Davis,et al.  Defects in neutron irradiated SiC , 1987 .

[52]  S. G. Bishop,et al.  Photoluminescence spectroscopy of ion‐implanted 3C‐SiC grown by chemical vapor deposition , 1987 .

[53]  H. Kim,et al.  Theoretical and Empirical Studies of Impurity Incorporation into β ‐ SiC Thin Films during Epitaxial Growth , 1986 .

[54]  D. Pedraza.  Mechanisms of the electron irradiation-induced amorphous transition in intermetallic compounds , 1986 .

[55]  M Leslie,et al.  The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method , 1985 .

[56]  M. Schlüter,et al.  Calculation of the total energy of charged point defects using the Green's-function technique , 1984 .

[57]  Y. Katoh,et al.  Analysis of grain boundary sinks and interstitial diffusion in neutron-irradiated SiC , 2011 .