Christopher Race's The Modelling of Radiation Damage in Metals Using Ehrenfest PDF

By Christopher Race

Atomistic simulations of metals less than irradiation are quintessential for figuring out harm procedures at time- and length-scales past the succeed in of test. formerly, such simulations have principally neglected the impression of digital excitations at the atomic dynamics, although power alternate among atoms and electrons could have major results at the quantity and nature of radiation harm. This thesis provides the result of time-dependent tight-binding simulations of radiation harm, during which the evolution of a coupled process of full of life classical ions and quantum mechanical electrons is properly defined. the consequences of digital excitations in collision cascades and ion channeling are explored and a brand new version is gifted, which makes attainable the actual copy of non-adiabatic digital forces in large-scale classical molecular dynamics simulations of metals.

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The Modelling of Radiation Damage in Metals Using Ehrenfest Dynamics (Springer Theses) by Christopher Race

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