Self‐Interstitials in Normal Metals

Abstract

General expressions describing the formation energy of interstitials of different configurations in simple metals are obtained. The electronic contribution is considered within the framework of pseudopotentials theory and is based on the linear response approximation. To obtain the lattice relaxation energy two terms of the displacement expansion iteration series are calculated. Numerical calculations for aluminium show that the minimum energy corresponds to a 100 dumb-bell, with the distance of each ion from the vacancy being 0.52a/2. For interstitials of other configurations the disturbance of the lattice is so strong that the iteration series for the relaxation energy is divergent.nOJIyseHb1 o 6~~e BMpa?HeHHR AJIJI 3HeprHEl 06pa30BaHHH MemAOy3JIHfi pa3JIM9HbIX HOH@llrypaUITfi B HOpMaJIbHbIX MeTaJIJIaX. Bman 3JIeKTPOHOB PaCCMaTpHBaeTCH B paMKaX TeOpllH IIceBAOIIOTeHUHaJIOB B n p~6 n n r n e~~r n JIHHefiHOrO OTHJIEIKB. &lIR HaXOWneHHR meHllHM. YHCJIeHHbIe PaCueTbI AJrR aJIIOMAHHEI IlOKa3aJlE1, 9TO MUHUMaJIbHaFI 3HeprHH COOTBeTCTBYeT raHTeJIEl 100 C PaCCTOJIHHeM OT BaIiaHCHH Ha?l<HOrO E 1 3 HOHOB 0,52 af2.a~e p r~m penaKcaum pemeTKH B~IsHcnnmcR nsa weHa mepanHoHHoro pfina no me- A~J I~e m~o y a n~d npymx KoII@irypaum3 B O~M Y U~H H~ peTueTm O K~~~I B~~T C H cToa C H J I~H H M , TO mepaUHoHHbii4 PHA a n e p r~~ penamawn pacxonmTcfl.