Engineering Fracture Mechanics 274 (2022) 108809
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Engineering Fracture Mechanics
journal homepage: www.elsevier.com/locate/engfracmech
Effect of lattice distortion and grain size on the crack tip behaviour
in Co-Cr-Cu-Fe-Ni under mode-I and mode-II loading
Sandeep Kumar Singh , Avinash Parashar *
Department of Mechanical and Industrial Engineering, Indian Institute of Technology, Roorkee 247667, Uttarakhand, India
A R T I C L E I N F O A B S T R A C T
Keywords: In this article, molecular dynamics (MD) based simulations were performed to study the crack tip
Lattice distortion behaviour in single and polycrystalline configurations of five elemental (Co-Cr-Cu-Fe-Ni) high
High entropy alloy entropy alloys. To investigate the crack tip behaviour in polycrystalline HEA, inter and intra
Average atom
granular crack positions in conjunction with grain size in the range of ~2.5 nm to ~10 nm were
Grain boundary
Crack tip
developed and simulated in this work. Average atom (A-atom) configuration was also developed
to nullify the effect of lattice distortion, and results were compared with random alloy configu
ration/HEA. Simulations revealed that A-atom possesses higher critical stress values. Still, the
early onset of dislocation emissions from the crack tip in random alloys leads to crack tip
blunting. The spatial positioning of the crack in the polycrystalline HEA significantly affects the
fracture behaviour. It was concluded from the simulations that in small grain size configurations
(5 nm and 6 nm), crack tip was in proximity of the high energy atoms of grain boundary, which
led to hardening and higher stresses at the crack tip. The higher value of crack tip stresses in small
grain configurations leads to crack propagation. In contrast, early emission of dislocations from
the crack tip in large grains dilutes the crack tip stresses.
1. Introduction
During the last couple of years, a new alloying strategy has been developed by combining multiple principal elements in nearly
equimolar proportion [1–7]. These new alloys are referred as multi principal element alloys (MPEA) or high entropy alloys (HEA)
[8,9]. In addition to mechanical properties, HEA also possesses exceptional irradiation damage resistance [10] and refractory prop
erties [11]. These materials possess excellent ductility even at cryogenic temperatures [12] and higher mechanical strength at very
high temperatures [13]. Nevertheless, given the short history of research on HEA, the field is still in an immature stage as compared to
conventional alloys.
Classic molecular dynamics (MD) based simulation techniques are widely used for predicting mechanical [3,14–32] and fracture
behavior [33–43] of conventional materials, nanomaterials and HEAs. Song et al. [44] employed MD simulations to predict the effect
of concentration and distribution of hydrogen on the mechanical properties of α-iron. They concluded that the mechanical strength
decreases with the increment of hydrogen concentration in the material. They also reported that the fracture behavior was insensitive
to model size and boundaries. Sung et al. [41] studied the crack growth and propagation in single crystal nickel using MD simulations
under mode-I loading conditions. They concluded that partial dislocations that emerged from the crack tip were the primary defor
mation mechanism governing crack growth and propagation in single crystal nickel. Cui et al. [45] investigated the effect of crack
* Corresponding author.
E-mail address: [email protected] (A. Parashar).
https://doi.org/10.1016/j.engfracmech.2022.108809
Received 16 July 2022; Received in revised form 31 August 2022; Accepted 13 September 2022
Available online 18 September 2022
0013-7944/© 2022 Elsevier Ltd. All rights reserved.
