Zirconium's Potential Function in Irradiation Damage Simulation

CUI Zhenguo; GOU Chengjun; HOU Qing; LONG Xinggui; ZHOU Xiaosong

doi:10.11804/NuclPhysRev.30.04.464

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Article Navigation > Nuclear Physics Review > 2013 > 30(4): 464-470

CUI Zhenguo, GOU Chengjun, HOU Qing, LONG Xinggui, ZHOU Xiaosong. Zirconium's Potential Function in Irradiation Damage Simulation[J]. Nuclear Physics Review, 2013, 30(4): 464-470. doi: 10.11804/NuclPhysRev.30.04.464

Citation:

CUI Zhenguo, GOU Chengjun, HOU Qing, LONG Xinggui, ZHOU Xiaosong. Zirconium's Potential Function in Irradiation Damage Simulation[J]. Nuclear Physics Review, 2013, 30(4): 464-470. doi: 10.11804/NuclPhysRev.30.04.464

Zirconium's Potential Function in Irradiation Damage Simulation

doi: 10.11804/NuclPhysRev.30.04.464

Key Laboratory for Radiation Physics and Technology, Institute of Nuclear Science and Technology,Sichuan University, Chengdu 610065, China;

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2013-12-20

Abstract

For the purpose of detecting the sensitive parts of an embedded atom method(EAM) potential which is considered to be used in molecular dynamics simulation of radiation effects of Zirconium, we introduce a modulation function to modify the pairwise potential and the atomic electron-density distribution of the EAM potential. Based on the modified potential function, the formation energies of the self-interstitial atom (SIA) and the vacancy atom are calculated as well as the displacement threshold energy of primary knock-on atom (PKA). The results indicate that the short range part of the pairwise potential has more greater influence on the SIAs formation than the vacancy formation. The defect formation energies are also very sensitive to the behavior of the atomic electron-density function in the range which is close to the cutoff distance. The displacement threshold is sensitive to the short range behaviors of both the airwise potential and the atomic electron-density function, however, the sensitivity is strongly dependent on the crystal-direction.
- potential function,
- molecular dynamics,
- defect formation energy,
- displacement threshold energy
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通讯作者: 陈斌, bchen63@163.com

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沈阳化工大学材料科学与工程学院沈阳 110142

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Zirconium's Potential Function in Irradiation Damage Simulation

doi: 10.11804/NuclPhysRev.30.04.464

Key Laboratory for Radiation Physics and Technology, Institute of Nuclear Science and Technology,Sichuan University, Chengdu 610065, China;

Received Date: 1900-01-01
Rev Recd Date: 1900-01-01
Publish Date: 2013-12-20

Key words:

Abstract: For the purpose of detecting the sensitive parts of an embedded atom method(EAM) potential which is considered to be used in molecular dynamics simulation of radiation effects of Zirconium, we introduce a modulation function to modify the pairwise potential and the atomic electron-density distribution of the EAM potential. Based on the modified potential function, the formation energies of the self-interstitial atom (SIA) and the vacancy atom are calculated as well as the displacement threshold energy of primary knock-on atom (PKA). The results indicate that the short range part of the pairwise potential has more greater influence on the SIAs formation than the vacancy formation. The defect formation energies are also very sensitive to the behavior of the atomic electron-density function in the range which is close to the cutoff distance. The displacement threshold is sensitive to the short range behaviors of both the airwise potential and the atomic electron-density function, however, the sensitivity is strongly dependent on the crystal-direction.

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