Electronic Structure Study of Cleavage and Slip in Pd and Ag

概要

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The electronic response to lattice displacenaent in a transition tmetal, Pd and a noble n?etal,Ag has been sttrdied theoretically by tneans of' electronic strtrcttrre calculations. The fcc latticeof these metals has been periodically cleaved or slipped on the (111) P121110S; the slip directionis [1104. The electronic strtrcttrre calctrlations in the cleaved and slipped lattices have beencarried otrt Icy using the tight binding taaethod xvhicla rejcroduces first-principles band strttcturecalctrlations for the fcc lattice. It is shoxvn that the electronic response to lattice displacenaentis dorninated by d electrons for Pd and by s-p electrons for Ag. In conseqtrence, both cleavingand slipping increase the electron enaergy of Pd relative to that of Ag. In other words, electronsin Pd have a higher resistance to l?'tttice displacenaent than those in Ag. The calctrlated restrltsare discussed in connection with the electronic origin of hydrogen embrittlezment in Pd.
社団法人日本物理学会の論文
1998-01-15