Molecular dynamics simulations of displacement cascades in Fe–10%Cr systems

doi:10.1088/1674-1056/21/3/036101

Abstract Molecular dynamics simulations of the displacement cascades in Fe-10%Cr systems are used to simulate the primary knocked-on atom events of the irradiation damage at temperatures 300, 600, and 750 K with primary knocked-on atom energies between 1 and 15 keV. The results indicate that the vacancies produced by the cascade are all in the central region of the displacement cascade. During the cascade, all recoil Fe and Cr atoms combine with each other to form Fe-Cr or Fe-Fe interstitial dumbbells as well as interstitial clusters. The number and the size of interstitial clusters increase with the energy of the primary knocked-on atom and the temperature. A few large clusters consist of a large number of Fe interstitials with a few Cr atoms, the rest are Fe-Cr clusters with small and medium sizes. The interstitial dumbbells of Fe-Fe and Fe-Cr are in the $\langle111\rangle$ and $\langle110\rangle$ series directions, respectively.

Keywords: molecular dynamics simulations displacement cascades irradiation damage primary knocked-on atom

Received: 26 November 2010
Revised: 19 August 2011
Accepted manuscript online:

PACS:

61.50.Ah

(Theory of crystal structure, crystal symmetry; calculations and modeling)

Fund: Project supported by the National Basic Research Program of China (Grant No. 2007CB209803) and the Applied Basic Research Program of Hebei Province, China (Grant No. 10165401P).

Corresponding Authors: Yu Gang,yugang718@gmail.com
E-mail: yugang718@gmail.com

Cite this article:

Yu Gang(郁刚), Ma Yan(马雁), Cai Jun(蔡军), and Lu Dao-Gang(陆道纲) Molecular dynamics simulations of displacement cascades in Fe–10%Cr systems 2012 Chin. Phys. B 21 036101

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