AlCrFeCuNi高熵合金力学性能的分子动力学模拟

李健; 郭晓璇; 马胜国; 李志强; 辛浩

doi:10.11858/gywlxb.20190762

AlCrFeCuNi高熵合金力学性能的分子动力学模拟

doi: 10.11858/gywlxb.20190762

李健^{1, 2,},
郭晓璇^{1, 2},
马胜国^{1, 2},
李志强^{1, 2},
辛浩^{1, 2,*, ,}

1.
太原理工大学应用力学研究所，山西太原　030024
2.
山西省结构冲击与材料强度重点实验室，山西太原　030024

基金项目: 国家自然科学基金（51501123，11672199）

详细信息

作者简介:
李　健（1994－），男，硕士研究生，主要从事分子动力学研究. E-mail: lijian0980@link.tyut.edu.cn

通讯作者:
辛　浩（1985－），男，副教授，主要从事分子动力学研究. E-mail: xinhao@tyut.edu.cn

中图分类号: O344.3; O521.2
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出版历程
- 收稿日期: 2019-04-18
- 修回日期: 2019-05-09

Mechanical Properties of AlCrFeCuNi High Entropy Alloy: A Molecular Dynamics Study

LI Jian^{1, 2
,},
GUO Xiaoxuan^{1, 2},
MA Shengguo^{1, 2},
LI Zhiqiang^{1, 2},
XIN Hao^{1, 2,*
, ,}

1.
Institute of Applied Mechanics, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China
2.
Shanxi Key Laboratory of Material Strength and Structural Impact, College of Mechanics, Taiyuan University of Technology, Taiyuan 030024, Shanxi, China

摘要

摘要: 高熵合金具有传统合金无法比拟的高强度、高硬度和高耐磨耐腐蚀性，具有广阔的应用前景。为研究AlCrFeCuNi高熵合金（High entropy alloy, HEA）在轴向载荷作用下的力学性能，采用分子动力学方法，模拟高熵合金的实验制备过程并建立原子模型，研究温度和Al的含量对AlCrFeCuNi高熵合金力学性能的影响，从材料学角度分析了变形过程及其具有高塑性的原因。模拟结果表明，AlCrFeCuNi高熵合金在拉伸载荷作用下依次经历弹性、屈服、塑性3个变形阶段。在屈服阶段，开始出现孪晶和层错，孪晶和层错的产生和生长是合金产生不均匀塑性变形的主要原因之一。高熵合金的杨氏模量和屈服应力随着Al含量的增加近似线性降低，同时具有很强的温度效应，温度越低，Al含量越小，其杨氏模量和屈服应力的下降幅度越大。
- 高熵合金 /
- 分子动力学 /
- 拉伸力学性能 /
- 温度效应 /
- 铝含量
Abstract: High entropy alloy (HEA) has high strength, high hardness, high wear resistance and corrosion resistance which traditional alloys do not have, and has broad application prospects. The mechanical properties of AlCrFeCuNi high Entropy Alloy (HEA) under axial loading were also studied in this paper. Molecular dynamics method was used to simulate the experimental preparation process of HEA and establish an atomic model. The mechanical properties of AlCrFeCuNi HEA at different temperatures and Al concentrations were studied. The deformation process and the reasons for its high plasticity were analyzed from the point of view of material science. The simulation results show that the AlCrFeCuNi HEA undergoes elastic deformation, yield and plastic deformation stages under tension loads. In the yield stage, the appearance and growth of twins and stacking faults are one of the main reasons for the uneven plastic deformation of the alloy. The analysis shows that the Young’s modulus and yield stress of the HEA decrease linearly with the increase of Al concentration. The HEA have strong temperature effect. The lower the temperature, the smaller the Al concentration, and the greater the decrease in Young’s modulus and yield stress.
- high entropy alloy (HEA) /
- molecular dynamics /
- tensile mechanical property /
- temperature effect /
- aluminum concentration

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图 1 AlCrFeCuNi高熵合金模型及原子示意图

Figure 1. Model and atomic diagram of AlCrFeCuNi HEA

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图 2 拉伸应力-应变曲线

Figure 2. Stress-strain relations under uniaxial tensile loading

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图 3 不同拉伸应变下的微观结构

Figure 3. Micro-structure of HEA under different strains

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图 4 不同温度下的拉伸应力-应变曲线

Figure 4. Stress-strain relations under uniaxial tensile loading at different temperatures

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图 5 不同温度下杨氏模量和拉伸强度的变化趋势

Figure 5. Young’s modulus and tensile strength at different temperatures

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图 6 不同温度下Al_xCrFeCuNi高熵合金的拉伸应力-应变曲线

Figure 6. Stress-strain relations of Al_xCrFeCuNi under uniaxial tension loading at different temperatures

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图 7 不同温度下的杨氏模量(a)和屈服应力(b)

Figure 7. Young’s modulus (a) and yield stress (b) at different temperatures

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图 8 不同Al含量下的杨氏模量(a)和屈服应力(b)

Figure 8. Young’s modulus (a) and yield stress (b) at different Al concentrations

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表 1 Morse势参数^[10]

Table 1. Parameters of Morse potential^[10]

Atom pair	D/eV	$\alpha $/Å^–1	r₀/Å
Cr-Cu	0.389 04	1.465 4	2.628 9
Fe-Cu	0.378 32	1.373 6	2.645 4
Ni-Cu	0.379 72	1.389 3	2.618 2
Cr-Al	0.345 41	1.368 5	2.819 9
Fe-Al	0.335 89	1.276 7	2.837 6
Ni-Al	0.337 13	1.292 4	2.808 3

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表 2 不同温度下的拉伸力学性能

Table 2. Mechanical properties under uniaxial tensile loading at different temperatures

Temperature/K	Young’s modulus/ GPa	Yield stress/ GPa	Yield strain	Temperature/K	Young’s modulus/ GPa	Yield stress/ GPa	Yield strain
100	115.273	11.954	0.115	600	96.507	8.383	0.097
200	112.251	11.197	0.111	700	92.532	7.838	0.092
300	108.768	10.390	0.107	800	88.503	7.147	0.088
400	103.950	9.765	0.103	900	84.382	6.652	0.087
500	101.228	8.975	0.099	1 000	80.808	6.060	0.086

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表 3 Al_xCrFeCuNi高熵合金中Al百分含量和各元素原子个数

Table 3. The number of different kinds of atoms of Al_xCrFeCuNi

x	${\eta _{{\rm{Al}}}}$/%	n(Al)	n(Cr)	n(Fe)	n(Cu)	n(Ni)
0.2	4.76	4 515	23 151	22 920	22 980	22 434
0.5	11.11	10 929	21 528	21 423	21 165	20 955
1.0	20.00	19 428	19 338	19 419	18 870	18 945
2.0	33.33	32 238	16 071	16 284	15 666	15 741
4.0	50.00	47 988	12 000	12 336	12 078	11 598

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表 4 Al_xCrFeCuNi高熵合金在不同温度下的杨氏模量和屈服应力

Table 4. Young’s modulus and yield stress of Al_xCrFeCuNi at different temperatures and different Al concentrations

T/K	Young’s modulus/GPa					Yield stress/GPa
T/K	x=0.2	x=0.5	x=1.0	x=2.0	x=4.0	x=0.2	x=0.5	x=1.0	x=2.0	x=4.0
100	165.61	141.06	116.39	87.83	70.94	14.05	13.68	12.19	9.82	7.08
300	150.16	132.42	110.13	83.28	65.87	12.83	12.15	10.70	8.51	6.16
600	126.82	112.77	97.55	74.98	58.55	10.36	9.52	8.68	6.78	4.81
800	112.70	104.47	89.96	70.05	51.08	9.08	8.37	7.32	5.61	3.94
1 000	99.06	93.09	77.37	60.94	43.13	7.57	6.96	6.16	4.61	3.10

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