open access

https://hdl.handle.net/2115/75543

Atomic Structure and Electronic State of <110> Symmetric Tilt Boundaries in Palladium

日本語

chemical bond

2005-11

日本金属学会

Journal of the Japan Institute of Metals

69(11)

1010-1015

In this study, the energy and atomic structure of the <110> symmetric tilt boundaries in palladium were calculated using a molecular dynamics (MD) method and the electronic structures of hydrogen in the bulk and at the grain boundaries were calculated using discrete-variational Xα (DV-Xα) molecular orbital cluster calculaion by solving Hartree-Fock-Slater equation. The result of MD simulation revealed that the energy of the <110> symmetric tilt boundary of palladium depended on the misorientation angle and that there were large energy cusps at the misorientation angles which correspond to the {111}Σ3 and {113}Σ11 symmetric tilt boundaries. The atomic structure of all <110> symmetric tilt boundaries could consist of the combination of the {331} Σ19, {111}Σ3 and {113}Σ11 structural units and {110}Σ1 and {001}Σ1 single crystal units. The result of DV-Xα molecular orbital cluster calculation showed that the interstitial hydrogen atoms induced the palladium-hydrogen chemical bond which had a different energy level from the palladium-palladium bond. The component of the palladium-hydrogen bond at the grain boundaries was similar to those in the bulk palladium. It is clarified that electronic structure near the grain boundary is different from that in the perfect crystal.

学術雑誌論文

Version of Record

0021-4876

1880-6880

AN00062446