Molecular dynamics simulation of radiation damage cascades in diamond | Zendy

J. T. Buchan | Zendy; M. T. Robinson | Zendy; H. J. Christie | Zendy; Daniel L. Roach | Zendy; D.K. Ross | Zendy; Nigel A. Marks | Zendy

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Molecular dynamics simulation of radiation damage cascades in diamond

Author(s) -

J. T. Buchan,

M. T. Robinson,

H. J. Christie,

Daniel L. Roach,

D.K. Ross,

Nigel A. Marks

Publication year - 2015

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.4922457

Subject(s) - molecular dynamics , diamond , cascade , radiation damage , graphite , kinetic energy , fractal , chemical physics , radiation , molecular physics , crystallographic defect , electron , physics , atom (system on chip) , materials science , atomic physics , chemistry , condensed matter physics , computational chemistry , nuclear physics , classical mechanics , mathematical analysis , mathematics , chromatography , computer science , composite material , embedded system

Radiation damage cascades in diamond are studied by molecular dynamics simulations employing the Environment Dependent Interaction Potential for carbon. Primary knock-on atom (PKA) energies up to 2.5 keV are considered and a uniformly distributed set of 25 initial PKA directions provide robust statistics. The simulations reveal the atomistic origins of radiation-resistance in diamond and provide a comprehensive computational analysis of cascade evolution and dynamics. As for the case of graphite, the atomic trajectories are found to have a fractal-like character, thermal spikes are absent and only isolated point defects are generated. Quantitative analysis shows that the instantaneous maximum kinetic energy decays exponentially with time, and that the timescale of the ballistic phase has a power-law dependence on PKA energy. Defect recombination is efficient and independent of PKA energy, with only 50% of displacements resulting in defects, superior to graphite where the same quantity is nearly 75%

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