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本文首先简介了金属晶休中的Rydberg势,并利用苏文辉等提出的金属晶体中空位附近电子云结构的模型,对含有少量空位的近似理想面心立方金属的Rydberg参数进行了修正;然后着重于用Rydberg势,计算铜晶体中的空位松弛位形和松弛能,并指出空位附近电子结构的变化对松驰能起主要贡献;最后将计算结果和Morse势的结果加以比较,对用Rydberg势来计算金属晶体中的微观缺陷问题作了初步的尝试。
In this paper, we firstly introduce the Rydberg potential in the metal crystal break, and use the model of electronic cloud structure near the metal crystal vacancy proposed by Su Wenhui et al. To modify the Rydberg parameters of the approximate ideal face-centered metal with a few vacancies. Then, The Rydberg potential is used to calculate the vacancy relaxation shape and the relaxation energy in the copper crystal. It is also pointed out that the change of the electronic structure near the vacancy contributes to relaxation. Finally, the calculation results are compared with the Morse potential results. A preliminary attempt has been made to calculate the microscopic defects in metal crystals.