1. Theoretical insights into laser-assisted field evaporation of ionic compounds.
- Author
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Xia, Yu, Tang, Liangpo, Lu, Xiaoqin, and Zhu, Shanna
- Subjects
- *
MOLECULAR theory , *DENSITY functional theory , *LASER pulses , *IONIC interactions , *MOLECULAR dynamics - Abstract
This study addresses the kinetic process of field evaporation of MgO assisted by ultrafast laser pulses combining density functional theory and molecular dynamics. A quantitative model is presented to describe the competitive evaporation of Mg and O ions under various conditions by comparing the activation barriers. The coordination number has a significant impact on the evaporation kinetics. The evaporation ratio of Mg to O rises with increasing DC field strength and laser intensity. Moreover, the energetics of evaporation is in correlation with photo-induced field ionization, revealing distinct mechanisms of evaporation for Mg and O. While Mg undergoes further ionization and field evaporation simultaneously, the evaporation of O is coupled with the relaxation of excited carriers. The final charge state of evaporated O is determined by the DC field strength rather than the laser intensity. Our findings provide insights into laser–matter interactions in ionic compounds and contribute to the development of atom probe techniques. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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