| 7 | Yuan Jianmin Zhao Yijun Zhang Zhijie (At.Mol.Phys.and Physical Mechanics Research Center,National Univ of Defense Tech.,Changsha,Hunan,P.R.China)显示文摘INTRODUCTIONIn the deyelopment of material science,it 15 desirable that theand elastic eonstants whieh are the imPoaceurately calculated by means ofrtant meehanical ProPertieseohesive energiesof erystals ean bePhysieal meehanies method . | The Gordon-Kim method of calculating the interatomic potentials is modified with correctionsto the exchange and dispersion interactions,and the interionic potentials in alkali-halide crystals are calcu-lated from Roothaan-Hartree-Fock ionic wavefunctions.The lattice constants,cohesive energies and elasticconstants of NaCl,NaF,NaBr,KCl,KF,KBr,RbCl,RbF and RbBr crystals are evaluated using the calcu-lated interionic potentials.The agreement of the results with the experimental data is good. | 1989 | Acta Mechanica Sinica1989，5，1： | 0 |
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