A comparative study of the amorphization of NiTi-B2 structure by anti-site defects

Arpit Agrawal, Sam Bakhtiari, Reza Mirzaeifar, Daqiang Jiang, Hong Yang, Yinong Liu

Research output: Contribution to journalArticlepeer-review


This paper reports a comparative study of the amorphization of B2 structure of near-equiatomic NiTi and three other equiatomic binary B2 alloy systems, including AlFe, CuZr and FeTi. The study was conducted by means of molecular dynamics simulation on the effects of anti-site defects within the B2 structure. It was found that anti-site defects cause severe random distortions to the B2 structures, lowering their crystalline ordering. Among the four B2 systems studied, equiatomic AlFe and FeTi cannot be fully amorphized by anti-site defects but NiTi and CuZr can become fully amorphous at above a threshold concentration of the defects, as compared to the structure of quenched liquid. It is also found that the threshold anti-site concentration for amorphization decreases with increasing temperature. In comparison between the two, NiTi is easier to be amorphized than CuZr by anti-site defects, both in terms of the threshold anti-site defect concentration required and the temperature range within which it is possible. These findings may help to explain the long-observed phenomenon of the easiness of equiatomic NiTi to become amorphous during cold working and the new observation of third element substi-tutional diffusion caused amorphization.
Original languageEnglish
Article number172969
Number of pages9
JournalJournal of Alloys and Compounds
Early online date1 Dec 2023
Publication statusPublished - 5 Mar 2024


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