<i>Ab initio</i>molecular dynamics calculations of threshold displacement energies in silicon carbide

Lucas, Guillaume; Pizzagalli, Laurent

doi:10.1103/physrevb.72.161202

Cited by 104 publications

(71 citation statements)

References 22 publications

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“…While variable-charge potentials are of interest to simulate complex bonding and chemistry, particularly at interfaces, none have yet been developed or tested for the complex dynamics occurring during ion-solid interactions. In recent years, ab initio MD methods (AIMD), which offer a path that mixes the advantages of both MD and ab initio methods, have been employed to study low energy recoil events in SiC, GaN, fluorite-structured oxides and pyrochlores [17][18][19][20][21]. In this method, the forces acting on the atomic nuclei are all computed on-the-fly based on electronic structure calculations.…”

Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics simulations of ion–solid interactions in zirconate pyrochlores

et al. 2015

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In this study, an ab initio molecular dynamics method is employed to study low energy recoil events in zirconate pyrochlores (A 2 Zr 2 O 7 , A = La, Nd and Sm). It shows that both cations and anions in Nd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7 are generally more likely to be displaced than those in La 2 Zr 2 O 7 . The damage end states mainly consist of Frenkel pair defects, and the Frenkel pair formation energies in Nd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7 are lower than those in La 2 Zr 2 O 7 . These results suggest that the order-disorder structural transition more easily occurs in Nd 2 Zr 2 O 7 and Sm 2 Zr 2 O 7 resulting in a defect-fluorite structure, which agrees well with experimental observations. Our calculations indicate that oxygen migration from 48f and 8b to 8a sites is dominant under low energy irradiation. A number of new defects, including four types of cation Frenkel pairs and six types of anion Frenkel pairs, are revealed by ab initio molecular dynamics simulations. The present results may help to advance the fundamental understanding of the irradiation response behavior of zirconate pyrochlores.

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Section: Introductionmentioning

confidence: 99%

Ab initio molecular dynamics simulations of ion–solid interactions in zirconate pyrochlores

et al. 2015

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“…In this work, (001)-oriented 3C-SiC single crystals were irradiated with 100 keV Fe + ions at room temperature in the 4x10 13 -4x10 14 cm -2 fluence range [6], which corresponds to damage doses of 0.07 to 0.7 displacements per atom (dpa) at the damage peak, as determined with SRIM calculations [19] using the recommended threshold displacement energies of 20 eV and 35 eV for the C and Si sublattices, respectively [20][21]. The weighted average recoil spectra [22] were calculated from the SRIM data.…”

Section: Ii1 Experimentsmentioning

confidence: 99%

Interplay between atomic disorder, lattice swelling, and defect energy in ion-irradiation-induced amorphization of SiC

et al. 2014

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A combination of experimental and computational evaluations of disorder level and lattice swelling in ion-irradiated materials is presented. Information obtained from X-ray diffraction experiments is compared to X-ray diffraction data generated using atomic-scale simulations. The proposed methodology, which can be applied to a wide range of crystalline materials, is used to study the amorphization process in irradiated SiC. Results show that this process can be divided into two steps. In the first step, point defects and small defect clusters are produced and generate both large lattice swelling and high elastic energy. In the second step, enhanced coalescence of defects and defect clusters occurs to limit this increase in energy, which rapidly leads to complete amorphization.2

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“…This was recently done in covalent materials SiC [343] and Si, [344] and good agreement was obtained between the experimental data available and the calculated ones.…”

Section: Status/role Of Ab-initio Calculations In the Multiscale mentioning

confidence: 68%

Modeling Microstructure and Irradiation Effects

Becquart

Domain

2010

Metall Mater Trans A

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This article gives an overview of the strategy followed nowadays to model the evolution of metallic alloy microstructures under irradiation. For this purpose, multiscale approaches are very often used, which rely on modeling techniques appropriate to each time and space scale. The main methods used are ab-initio calculations, classical molecular dynamics (MD), kinetic Monte Carlo (KMC), mean field rate theory (MFRT), and dislocation dynamics (DD). These methods are briefly presented along with some of their typical uses and main drawbacks. Some examples are provided of the typical information obtained with each of the techniques.

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Ab initiomolecular dynamics calculations of threshold displacement energies in silicon carbide

Cited by 104 publications

References 22 publications

Ab initio molecular dynamics simulations of ion–solid interactions in zirconate pyrochlores

Ab initio molecular dynamics simulations of ion–solid interactions in zirconate pyrochlores

Interplay between atomic disorder, lattice swelling, and defect energy in ion-irradiation-induced amorphization of SiC

Modeling Microstructure and Irradiation Effects

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