全國(guó)功能材料量子設(shè)計(jì)和量子物理研究生培訓(xùn)-資料下載頁(yè)
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【正文】 ipole [110] projection of a 128atom unit cell b?b? Strain Energy: periodic lattice summation d 2d u v ]}21))[l og (4({2 0220 SrdKbbEEcc ???? ? ),(~0 dvduFS Ec ~ core energy coefficient, rc ~ core radius b(r) ~Burgers vector, K ~ elastic constant , Properties: core structure, core energy, strain field, interaction energy, electronic structure System Sizes: 64 atoms 128 atoms 256 atoms 400 atoms 576 atoms 64 256 Core Structure: Maximum Deviation in Bond Length No. of rings of separation D% Core Structure: Maximum Deviation in Bond Angle No. of rings of separation D% Stress in the Core: Maximum Atomic Level Stress No. of rings of separation s ii (eV/197。3 ) Dislocation Strain Energy Ec = eV/197。, rc = Electronic Structure Z X Y Kz Ky Kx 400 atoms 576 atoms 64 atoms 128 atoms 100 200 0 Strain Field and Impurity Segregation Summary of Dislocation Simulation Core structure: no dangling bonds or overcoordinated Si, but large deviation in bond length (8%) and in bond angle (20%) Ab initio value of core energy: Ec = eV/197。 , rc = 197。 Strain energy: exhibit a logarithmic dependence on dipole separation, consistent with linear elastic theory, down to ~ 7 197。. Electronic structure: localized defect state perates into the gap ~ eV. Strain field: controls the impurity segregation in the core Acknowledgement Theory: V. Milman M. Mostoller T. Kaplan Experiment: M. Chisholm Support: DOE
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