Molecular dynamics simulation of effect of temperature on void nucleation and growth of single crystal iron at a high strain rate

Yun-Tian Wang; Xiang-Guo Zeng; Xin Yang

doi:10.7498/aps.68.20190920

Journals >Acta Physica Sinica >Volume 68 >Issue 24 >Page 246102-1 > Article

Acta Physica Sinica
Vol. 68, Issue 24, 246102-1 (2019)

Molecular dynamics simulation of effect of temperature on void nucleation and growth of single crystal iron at a high strain rate

Yun-Tian Wang, Xiang-Guo Zeng^*, and Xin Yang

DOI: 10.7498/aps.68.20190920 Cite this Article

Yun-Tian Wang, Xiang-Guo Zeng, Xin Yang. Molecular dynamics simulation of effect of temperature on void nucleation and growth of single crystal iron at a high strain rate[J]. Acta Physica Sinica, 2019, 68(24): 246102-1 Copy Citation Text

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Fig. 1. Model of single crystal iron under triaxial tension (atoms are colored by CNA).单晶铁三轴拉伸模型

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Fig. 2. Tensile stress as a function of time at 100–1100 K.100—1100 K温度下拉应力随时间的变化

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Fig. 3. Relationship of peak pressure and temperature.拉应力峰值随温度的变化

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$Void volume fraction as a function of time at 100– 1100 K.100—1100 K温度下孔洞体积分数随时间的变化$

Fig. 4. Void volume fraction as a function of time at 100–　1100 K.100—1100 K温度下孔洞体积分数随时间的变化

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Fig. 5. Void nucleation time at 100–1100 K.100—1100 K温度下孔洞成核时间

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$Distribution of voids at 100–1100 K (void volume fraction is 0.1).100—1100 K温度下内部孔洞分布(孔洞体积分数为0.1时)$

Fig. 6. Distribution of voids at 100–1100 K (void volume fraction is 0.1).100—1100 K温度下内部孔洞分布(孔洞体积分数为0.1时)

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$Void volume fraction as a function of time at 100−700 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下孔洞体积分数与拉应力的关系 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K$

Fig. 7. Void volume fraction as a function of time at 100−700 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下孔洞体积分数与拉应力的关系　(a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K

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Fig. 8. Void distribution on the second-peak of tensile stress at 100−700 K.100−700 K温度下拉应力时程曲线第二峰值点孔洞分布

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Fig. 9. Evolution of dislocation density as a function of time at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下位错密度变化情况　(a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K

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Fig. 10. Radial distribution function of the system at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下径向分布函数变化情况　(a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K

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Fig. 11. Snapshots for the structural changes at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下内部结构变化　(a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K

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$Crystal structure fraction as a function of time at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下内部晶体结构占比 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K$

Fig. 12. Crystal structure fraction as a function of time at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下内部晶体结构占比　(a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K

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Fig. 13. Structural changes at different time at 300 K.300 K温度下系统内部结构变化

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Fig. 14. Bond energy of iron at 300−1100 K.300−1100 K温度下铁原子键能

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Fig. 15. Potential energy of the system at 100−1100 K.100−1100 K温度下系统势能

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$Comparison of void volume fraction between the NAG model and MD at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下NAG与MD的孔洞体积分数结果的对比 (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K$

Fig. 16. Comparison of void volume fraction between the NAG model and MD at 100−1100 K: (a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K.100−1100 K温度下NAG与MD的孔洞体积分数结果的对比　(a) 100 K; (b) 300 K; (c) 500 K; (d) 700 K; (e) 900 K; (f) 1100 K

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温度/K	时间/ps
温度/K	A	B	C	D
100	15.7	16.5	17.5	19.1
300	13.4	14.5	15.4	17.9
500	12.6	13.8	14.9	17.7
700	13.1	13.9	14.6	17.6

Table 1.

Four characteristic points time at 100– 700 K.

100—700 K温度下四个特征点时间

	P_n0/Pa	P₁/Pa	${\dot N_0}$/m^–3·s^–1	P_g0/Pa	η/Pa·s	R_n/m	Σ
100 K	1.61 × 10¹⁰	1.42 × 10⁷	7.10 × 10¹⁵	2.75 × 10⁹	1.72 × 10^–1	3.1 × 10^–10	0.15
300 K	1.55 × 10¹⁰	2.35 × 10⁷	1.22 × 10¹⁵	2.48 × 10⁹	2.20 × 10^–1	3.1 × 10^–10	0.18
500 K	1.51 × 10¹⁰	1.18 × 10⁷	5.91 × 10¹⁴	2.15 × 10⁹	1.83 × 10^–1	3.1 × 10^–10	0.14
700 K	1.50 × 10¹⁰	3.31 × 10⁷	1.37 × 10¹⁶	2.02 × 10⁹	2.17 × 10^–1	3.1 × 10^–10	0.17
900 K	1.46 × 10¹⁰	2.76 × 10⁷	3.29 × 10¹⁵	1.98 × 10⁹	2.53 × 10^–1	3.1 × 10^–10	0.12
1100 K	1.33 × 10¹⁰	1.87 × 10⁷	1.88 × 10¹⁴	1.95 × 10⁹	2.11 × 10^–1	3.1 × 10^–10	0.17
低碳钢^[54]	1.12 × 10⁹	1.0 × 10⁸	2.5 × 10¹⁴	2.0 × 10⁸	2.778 × 10²	3.0 × 10^–5

Table 2.

Best-fit NAG parameters at 100−1100 K.

100−1100 K温度下NAG模型最佳拟合参数

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