TY - JOUR
T1 - Atomistic simulation of martensitic transformations induced by deformation of α-Fe single crystal during the mode-I fracture
AU - Wang, Zheng
AU - Shi, Xiaoming
AU - Yang, Xu Sheng
AU - He, Wangqiang
AU - Shi, San Qiang
AU - Ma, Xingqiao
N1 - Funding Information:
This work is funded by the National Natural Science Foundation of China (Grant Nos. 11174030, 51701171). The authors acknowledge the foundation for financial support.
Publisher Copyright:
© 2020, Springer Science+Business Media, LLC, part of Springer Nature.
Copyright:
Copyright 2020 Elsevier B.V., All rights reserved.
PY - 2021/1
Y1 - 2021/1
N2 - Deformation-induced martensitic transformations (DIMTs) have been widely observed in iron and ferroalloys under various mechanical loading conditions, thereby showing extreme scientific merits and engineering significance. Since deformations and fractures affect one another and reflect the relative movements of atoms, DIMTs often accompany fractures. In this work, molecular dynamics simulation was performed with a (010) [100] pre-cracked model to study DIMTs from an α-Fe single crystal during the mode-I fracture process. The observed DIMTs were verified using first-principle calculations. A crack tip tracking algorithm by scanning the nearby atoms is proposed, and the obtained critical stress intensity factor was proved to be close to the experimental results. Quasi-cleavage fracture happened with the nucleation and growth of the γ (fcc) phase, which was transformed by activating the {121} 〈 111 〉 and {110} 〈 111 〉 shears near the crack tip. The layered ε (hcp) phase was formed by stacking faults inside the γ phase and was unstable by driving force analysis.
AB - Deformation-induced martensitic transformations (DIMTs) have been widely observed in iron and ferroalloys under various mechanical loading conditions, thereby showing extreme scientific merits and engineering significance. Since deformations and fractures affect one another and reflect the relative movements of atoms, DIMTs often accompany fractures. In this work, molecular dynamics simulation was performed with a (010) [100] pre-cracked model to study DIMTs from an α-Fe single crystal during the mode-I fracture process. The observed DIMTs were verified using first-principle calculations. A crack tip tracking algorithm by scanning the nearby atoms is proposed, and the obtained critical stress intensity factor was proved to be close to the experimental results. Quasi-cleavage fracture happened with the nucleation and growth of the γ (fcc) phase, which was transformed by activating the {121} 〈 111 〉 and {110} 〈 111 〉 shears near the crack tip. The layered ε (hcp) phase was formed by stacking faults inside the γ phase and was unstable by driving force analysis.
UR - http://www.scopus.com/inward/record.url?scp=85093070885&partnerID=8YFLogxK
U2 - 10.1007/s10853-020-05401-z
DO - 10.1007/s10853-020-05401-z
M3 - Journal article
AN - SCOPUS:85093070885
SN - 0022-2461
VL - 56
SP - 2275
EP - 2295
JO - Journal of Materials Science
JF - Journal of Materials Science
IS - 3
ER -