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Acta Metall Sin  2018, Vol. 54 Issue (1): 47-54    DOI: 10.11900/0412.1961.2017.00228
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Effect of Crystal Orientation and He Density on Crack Propagation Behavior of bcc-Fe
Jin WANG, Liming YU, Yuan HUANG, Huijun LI, Yongchang LIU()
State Key Lab of Hydraulic Engineering Simulation and Safety, School of Materials Science & Engineering, Tianjin University, Tianjin 300354, China
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Jin WANG, Liming YU, Yuan HUANG, Huijun LI, Yongchang LIU. Effect of Crystal Orientation and He Density on Crack Propagation Behavior of bcc-Fe. Acta Metall Sin, 2018, 54(1): 47-54.

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Abstract  

Radiation-induced damage, especially the effect of He, has always been one of the crucial issues in future fusion reactors. It is thus essential to further understand the formation of He bubbles and hardening characteristics for future development of fusion application materials, for instance bcc-Fe as a simple model. Behaviors of crack propagation have been investigated in two different orientated cracks (001)[010] and (121)[111] of bcc-Fe models under different densities of He at 300 K by molecular dynamics simulation. The results show that these behaviors are tailored by crack orientations on the condition of non-He atoms: (001)[010] orientated crack can be divided into elastic deformation, phase transformation and cleavage fracture of crack tip along phase transformation zone; however, (121)[111] orientated crack is elastic deformation, stacking twin and after that formation and coalescence of voids to rupture. Furthermore, the yield stress and strain of (121)[111] orientated crack are higher than (001)[010] orientated crack, therefore (121)[111] orientated crack has stronger ability to resist crack propagation. In addition, it is revealed that the influence of He density on the crack propagation exhibits two major aspects: when the density of He is lower (0.9%, atomic fraction), He can reduce the efficiency of phase or twin transformation and decrease the rate of crack propagation; when the density of He is higher (6.0%, atomic fraction), a large number of He clusters contribute to promote micro-voids nucleation, fracture mechanism for both crack models is the transformation of He clusters to voids, then voids coalescence, accelerating the occurrence of fracture. There is no twin or phase transformation in higher density of He.

Key words:  bcc-Fe      crack propagation      He density      molecular dynamics     
Received:  14 June 2017     
ZTFLH:  TG111.91  
Fund: Supported by National Natural Science Foundation of China (Nos.51325401, 51474156 and U1660201) and National Magnetic Confinement Fusion Energy Research Project (No.2015GB119001)

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https://www.ams.org.cn/EN/10.11900/0412.1961.2017.00228     OR     https://www.ams.org.cn/EN/Y2018/V54/I1/47

Fig.1  Cross sections of bcc-Fe models with (001)[010] orientated crack (a) and (121)[111] orientated crack (b)
Fig.2  Stress-strain (σ-ε) curves of bcc-Fe models with two different orientated cracks
Fig.3  Evolutions of atomistic configurations in (001)[010] orientated crack with increasing strains ε =0 (a), ε =0.05 (b), ε =0.06 (c), ε =0.08 (d), ε =0.10 (e) and ε =0.15 (f) (The bcc atoms were colored in blue, the distorted structure atoms (for example interstitial and interfacial atoms) were colored in white, and the fcc atoms were colored in green)
Crack orientation Model x / nm y / nm z / nm Atomic fraction of He / % Number of atom
(001)[010] A1 2 42.8 42.8 0 314622
A2 2 42.8 42.8 0.9 317457
A3 2 42.8 42.8 6.0 333522
(121)[111] B1 2 44.5 41 0 315867
B2 2 44.5 41 0.9 318710
B3 2 44.5 41 6.0 334819
Table 1  Geometrical dimensions of bcc-Fe models with crack
Fig.4  Evolutions of atomistic configurations in (121)[111] orientated crack with increasing strains ε =0 (a), ε =0.05 (b), ε =0.06 (c), ε =0.08 (d), ε =0.10 (e) and ε =0.15 (f)
Fig.5  σ-ε curves of bcc-Fe models with different density of He
(a) (001)[010] orientated crack (b) (121)[111] orientated crack
Fig.6  Evolutions of atomistic configurations in (001)[010] orientated crack with ε =0 (a, d), ε =0.06 (b, e) and ε =0.08 (c, f) under the density of He are 0.9% (a~c) and 6.0% (d~f)
Fig.7  Evolutions of atomistic configurations in (121)[111] orientated crack with ε =0 (a, d), ε =0.10 (b, e) and ε =0.15 (c, f) under the density of He are 0.9% (a~c) and 6.0% (d~f)
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