Influence of Re on the propagation of a Ni/Ni sub(3) Al interface crack by molecular dynamics simulation

• Published in: Modelling and simulation in materials science and engineering 2013-06, Vol.21 (4), p.1-14
• Main Authors: Liu, Zheng-Guang, Wang, Chong-Yu, Yu, Tao
• Format: Article
• Language: English
• Subjects: Atomic interactions; Computer simulation; Crack propagation; Cracks; Dislocations; Intermetallics; Molecular dynamics; Nickel
• ISSN: 0965-0393; 1361-651X
• DOI: 10.1088/0965-0393/21/4/045009

The influence of Re on the propagation of a (0 1 0) [1 0 1] crack in the Ni/Ni sub(3)Al interface, including crack propagation velocity, crack-tip shape, and dislocation emission, is investigated using a molecular dynamics method with a Ni-Al-Re embedded-atom-method potential. The propagation velocity of the crack noticeably decreases at 5 K when 3 or 6 at% Re atoms are added into the Ni matrix. At 1033 K, the crack tip becomes blunter and emission of dislocations becomes easier with Re addition, owing to the larger bond strength between Re and Ni atoms. Furthermore, we calculate the unstable stacking energy ( gamma sub(us)), surface energy ( gamma sub(s)), and adhesion work (W sub(ad)) of the interface. When Re atoms are randomly doped into a Ni matrix, gamma sub(s)/ gamma sub(us) increases correspondingly. This means that Re addition decreases brittleness and improves ductility. The calculation also shows that ?us is not affected by Re-Ni atomic interaction, and that Re-Re atomic interaction has some effect on gamma sub(us). In addition, W sub(ad) increases with Re addition, and a small increase in W sub(ad) results in a larger decrease in crack velocity. This indicates that Re-Ni atomic interaction restrains crack propagation velocity at low temperature.