纳米孔洞对Ni/Ni3Al纳米线形变行为影响的原子模拟

doi:10.19596/j.cnki.1001-246x.8508

摘要/Abstract

摘要：

结合改进型嵌入原子势函数，利用分子动力学模拟Ni/Ni₃Al纳米线在单轴拉伸应变条件下的形变过程，研究其内在机制。结果表明：Ni/Ni₃Al纳米线的形变过程分为弹性、塑性形变两个阶段。在弹性形变阶段，其应力随着形变量变化呈线性关系，通过拟合发现其弹性模量约等于120 GPa，明显低于相应的块体材料结果。在此基础上，重点分析纳米孔洞对Ni/Ni₃Al纳米线形变行为的影响，发现纳米孔洞的存在有效地破坏合金材料内部的微观结构，使得晶格位错交割无法形成，导致晶格滑移比较容易产生，从而降低合金纳米线的弹性模量等。

关键词: 形变行为, 纳米孔洞, Ni/Ni₃Al纳米线, 原子模拟

Abstract:

Deformation process of Ni/Ni₃Al nanowires under uniaxial tension was studied with molecular dynamics simulation. It showed that the deformation behavior of Ni/Ni₃Al nanowire is composed of elastic deformation and plastic deformation. The stress increased linearly with incremental strain in elastic deformation. The elastic modulus fitted from stress-strain relation is about 120 GPa, which os lower than those of bulk materials. It indicated that nanovoid has great impact on mechanical properties of Ni/Ni₃Al nanowires. It restrains effectively the crystalline glide.

Key words: deformation behavior, nanovoid, Ni/Ni₃Al nanowire, atomisitc simulation

阳喜元. 纳米孔洞对Ni/Ni₃Al纳米线形变行为影响的原子模拟[J]. 计算物理, 2022, 39(6): 727-732.

Xiyuan YANG. Effect of Nanovoid on Deformation Behavior of Ni/Ni₃Al Nanowires: Atomisitic Simulation[J]. Chinese Journal of Computational Physics, 2022, 39(6): 727-732.

图/表 4

图1 Ni/Ni3Al纳米线初始原子结构模型(a) 三维模型；(b) (y-z)剖面图(上半部分为γ相；下半部分为γ′相。)

Fig.1 A profile map of initial atomic structure of Ni/Ni3Al nanowire (a) 3D model; (b) A y-z cross-sectional profile(The upper half is γ phase and the lower half is γ′ phase.)

图2 Ni/Ni3Al纳米线应力应变曲线(T = 300 K)

Fig.2 Stress-strain curve of Ni/Ni3Al nanowire at 300 K

图3 Ni/Ni3Al纳米线原子平均能量随外加应变的变化(T = 300 K)

Fig.3 Applied strain dependence of average atomic energy of Ni/Ni3Al nanowire at 300 K

图4 含纳米孔洞Ni/Ni3Al纳米线形变行为的原子结构快照(绿色箭头代表晶格滑移方向。) (a) Δε = 7.0%; (b) Δε = 7.4%; (c) Δε = 10.8%; (d) Δε = 11.2%; (e) Δε = 14.2%; (f)Δε = 14.6%

Fig.4 Snapshots of deformation behaviours of Ni/Ni3Al nanowire with nanovoid(The green arrow represents direction of crystalline lattice glide at 300 K.) (a) Δε = 7.0%; (b) Δε = 7.4%; (c) Δε = 10.8%; (d) Δε = 11.2%; (e) Δε = 14.2%; (f)Δε = 14.6%

参考文献 25

1	QUAN G Z , ZHANG Y Q , ZHANG P , et al. Correspondence between low-energy twin boundary density and thermal-plastic deformation parameters in nickel-based superalloy[J]. Transactions of Nonferrous Meals Society of China, 2021, 31 (2): 438- 455. DOI
2	李忠群, 石晓芳, 王志康, 等. 航空高温合金材料切削加工研究现状与展望[J]. 制造技术与机床, 2018, 67 (12): 55- 60.
3	杨哲, 李桂, 郑博龙. 镍及镍合金的应用及展望[J]. 有色金属加工, 2021, 50 (3): 7- 11. DOI
4	张健, 王莉, 王栋, 等. 镍基单晶高温合金的研发进展[J]. 金属学报, 2019, 55 (9): 1077- 1094.
5	丁军, 汪健, 黄霞, 等. 含孔洞缺陷的单晶α-Ti单轴拉伸下的微观形变机理及力学性能[J]. 材料导报B, 2018, 32 (9): 3171- 3180.
6	LIANG H , LI M S . Molecular dynamics study of mechanical properties of single crystal aluminum with voids and vacancies[J]. Chinese Journal of Computational Physics, 2019, 36 (2): 211- 218.
7	LIU J L , FAN X F , GU C Z , et al. Effect of voids on nanocrystalline gold ultrathin film[J]. Computional Materials Science, 2021, 189, 110255. DOI
8	DONG C Y , LU X F , YANG P F , et al. Effect of crystallographic orientation, temperature and void on tensile mechanical properties of Ni-Co single crystal nanopillars[J]. Journal of Alloys and Compounnds, 2021, 870, 159476. DOI
9	XU Z C , BRITTON B , GUO Y . Casting voids in nickel superalloy and the mechanical behviour under room temperature tensile deformation[J]. Materials Science & Engineering A, 2021, 806, 140800.
10	SHANG J , YANG F , LI C , et al. Size effect on the plastic deformation of pre-void Ni/Ni₃Al interface under uniaxial tension: A molecular dynamics simulation[J]. Computational Materials Science, 2018, 148, 200- 206. DOI
11	李源才, 江五贵, 周宇. 纳米孔洞对单晶/多晶Ni复合体拉伸性能的影响[J]. 金属学报, 2020, 56 (5): 776- 784.
12	A H B , YANG Z B , HU R , et al. Molecular dynamics simulations of capillary dynamics at the nanoscale[J]. Chinese Journal of Computational Physics, 2021, 38 (5): 603- 611.
13	ZHANG H Y , YIN X C . Molecular dynamics study on growth mechanism of pure metals solid-liquid interface during solidification[J]. Chinese Journal of Computational Physics, 2019, 36 (1): 80- 88.
14	HOOVER W G . Canonical dynamics—Equilibrium phase-space distributions[J]. Physical Review A, 1985, 31 (2): 1695- 1697.
15	PARRINELLO M , RAHMAN A . Polymorphic transitions in single crystals: A new molecular dynamics method[J]. Journal of Applied Physics, 1981, 52 (12): 7182- 7190. DOI
16	吴玉荣. 稀土镁合金的热力学及固溶特性的理论模拟[D]. 长沙: 湖南大学, 2007.
17	YANG X Y , HU W Y , ZHANG X M . Atomistic simulation for the-phase volume fraction dependence of the interfacial behavior of Ni-base superalloy[J]. Applied Surface Science, 2013, 264 (1): 563- 569.
18	PARK H S , ZIMMERMAN J A . Modeling inelasticity and failure in gold nanowires[J]. Physical Review B, 2005, 72 (5): 054106.
19	朱旭, 江五贵, 李源才, 等. Ni/Ni₃Al拉伸力学性能的分子动力学模拟[J]. 稀有金属材料与工程, 2021, 50 (4): 1254- 1262.
20	WANG Y J , WANG C Y . First-priciples calculations for the elastic properties of Ni-base model superalloys: Ni/Ni₃Al multilayers[J]. Chinese Physics B, 2009, 18 (10): 4339- 4348.
21	HUANG D , ZHANG Q , QIAO P Z . Molecular dynamics evaluation of strain rate and size effects on mechanical properties of FCC nickel nanowires[J]. Computational Materials Science, 2011, 50 (5): 903- 910.
22	KOH S J A , LEE H P . Molecular dynamics simulation of size and strain rate dependent mechanical response of FCC metallic nanowires[J]. Nanotechnology, 2006, 17 (14): 3451- 3467.
23	刘宏西, 周剑秋. 多晶镍纳米线拉伸变形过程尺寸效应的分子动力学模拟[J]. 南京工业大学学报(自然科学版), 2016, 38 (3): 8- 12.
24	王云天, 曾祥国, 杨鑫. 高应变率下温度对单晶铁中孔洞成核与生长影响的分子动力学研究[J]. 物理学报, 2019, 68 (24): 246102.
25	裴海蛟, 郭巧能, 杨仕娥, 等. 采用分子动力学模拟浇铸三层膜铜铝铜循环载荷下的孔洞演化[J]. 中国有色金属学报, 2021, 31 (9): 2475- 2489.

纳米孔洞对Ni/Ni₃Al纳米线形变行为影响的原子模拟

Effect of Nanovoid on Deformation Behavior of Ni/Ni₃Al Nanowires: Atomisitic Simulation

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