Simulation of Peierls Stress for Dislocations in Rare Gas Crystals

概要

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A simulation has been made to determine the Peierls stress for a screw dislocationin neon, argon, krypton, and xenon model crystals. The Lennard-Jones (12-6) in-teratomic potential truncated at the third neighbors was chosen, and the ordinaryatomic relaxation method was used for the simulation. The method of modifiedboundary condition was adopted to control the effect of the erystal surfaces. After theinitial relaxation to obtain the static dislocation configuraticcn, a shear strain was ap-plied to the crystal and the relaxation was again made. The strain was successively increased until the critical shear strain to initiate the dislocation movement was found.The movement was detected by observing the Burgers vector density during the relaxa-lion. The kinetic energy of crystal was also traced to observe the dislocation move-ment. The results obtained by the simulation were: the Peierls strain wasrp/z=(5.780.6) X 10 ' for all materials (r.: Peierls stress, q: shear modulus); thePeierls stress r. was larger for heavier material, increasing from about 300 kPa forneon to 1000 kPa for xenon.
社団法人日本物理学会の論文
1988-01-15