Theoretical Calculations of Characters and Stability of Glide Dislocations in Zinc Sulfide
Theoretical Calculations of Characters and Stability of Glide Dislocations in Zinc Sulfide
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DOI：
10.2320/matertrans.m2018253
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发表时间：
2019-01
影响因子：
1.2
通讯作者：
M. Ukita;Ryota Nagahara;Y. Oshima;A. Nakamura;T. Yokoi;K. Matsunaga
中科院分区：
文献类型：
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作者：
M. Ukita;Ryota Nagahara;Y. Oshima;A. Nakamura;T. Yokoi;K. Matsunaga
利用密度泛函理论计算了ZnS中的广义层错能，以了解ZnS中位错的特征和稳定性.在Peierls-Nabarro模型的框架下，计算了ZnS中完全位错和解离位错在滑移面和滑移面上的Peierls应力和位错自能.结果发现，舒氏位错的Peierls应力小于滑移位错的Peierls应力，而舒氏位错的位错自能则较大。实验表明，在室温、黑暗中的塑性变形过程中，分离的滑移位错更容易形成和繁殖。研究表明，滑移集位错虽然具有较高的Peierls值，但由于其自能较低，所以能被激活
Generalized stacking fault energies were calculated to understand dislocation characters and stability in zinc sul fi de (ZnS) by using the density functional theory calculations. Peierls stresses and dislocation self energies were estimated for perfect and dissociated dislocations on glide-set and shu ffl e-set planes in ZnS in a framework of the Peierls Nabarro model. It was found that Peierls stresses of the shu ffl e-set dislocations are smaller than those of the glide-set dislocations whereas dislocation self energies of the shu ffl e set are larger. It is experimentally known that the dissociated glide-set dislocations can be more easily formed and multiplied during plastic deformation in darkness at room temperature. It is suggested that the glide-set dislocations can be primarily activated due to their lower self energy, in spite of their higher Peierls