期刊
PHYSICAL REVIEW LETTERS
卷 103, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.103.027405
关键词
-
资金
- Division of Materials Sciences and Engineering
- Office of Basic Energy Sciences
- U.S. Department of Energy [DE-AC05-76RL01830]
Large-scale ab initio molecular dynamics simulations of ion-solid interactions in SiC reveal that significant charge transfer occurs between atoms, and defects can enhance charge transfer to surrounding atoms. The results demonstrate that charge transfer to and from recoiling atoms can alter the energy barriers and dynamics for stable defect formation. The present simulations illustrate in detail the dynamic processes for charged defect formation. The averaged values of displacement threshold energies along four main crystallographic directions are smaller than those determined by empirical potentials due to charge-transfer effects on recoil atoms.
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