Effect of intra-crystalline micropores on FeO rupture in FeO/Fe based on MD
FAN Ming-yang1, ZHOU Cun-long1,2, DUAN Jing-jing1, GONG Jian-xiong1, MA Guo-cai3
1. College of Mechanical Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, Shanxi, China; 2. Shanxi Key Laboratory of Metallurgical Equipment Design Theory and Technology, Taiyuan University of Science and Technology, Taiyuan 030024, Shanxi, China; 3. ESP Production Department, Rizhao Steel Holding Group Co., Ltd., Rizhao 276806, Shandong, China
Abstract:The micropores in oxide skin directly affects the cracking performance of oxide skin. Molecular dynamics simulation software Lammps was used to simulate the tensile fracture of FeO/Fe polycrystalline model with micropores. The effect of micropore size on tensile fracture of FeO/Fe polycrystalline model with different numbers of micropore was studied. The results show that the tensile strength of FeO model presents a trend of decreasing→increasing→decreasing with the increase of micropore size at the same number of micropores, indicating that micro-pore size in a certain range can improve the tensile strength of material, but the it can reduce the fracture toughness of material at the same time. CSP values show that the regions of atomic disorder degree from high to low are as follows of micropore, grain boundary, FeO/Fe interface and inside the FeO polycrystal. The results provide a new idea for the study of fracture mechanism for oxide skin.
樊铭洋, 周存龙, 段晶晶, 龚建雄, 马国财. 基于MD探究FeO/Fe中晶内微孔洞对FeO破裂的影响[J]. 中国冶金, 2022, 32(7): 67-73.
FAN Ming-yang, ZHOU Cun-long, DUAN Jing-jing, GONG Jian-xiong, MA Guo-cai. Effect of intra-crystalline micropores on FeO rupture in FeO/Fe based on MD[J]. China Metallurgy, 2022, 32(7): 67-73.
Tang Y,Bringa E M,Remington B A,et al. Growth and collapse of nanovoids in tantalum monocrystals[J]. Acta Materialia,2011,59:1354.
[7]
Ruestes C J,Bringa E M,Stukowski A,et al. Plastic deformation of a porous bcc metal containing nanometer sized voids[J]. Computational Materials Science,2014,88(20):92.
YAN J,QIU Y,DA B,et al. Impact of the voids on the cracking behavior of the duplex oxide scale on the 18%Cr austenite alloy surface[J]. Corrosion Science,2019,163:108298.
[10]
Gesmundo F,Hou P Y. Analysis of pore formation at oxide-alloy interfaces—II: Theoretical treatment of vacancy condensation for immobile interfaces[J]. Oxidation of Metals,2003,59(1/2):63.
[11]
Desgranges C,Lequien F,Aublant E,et al. Depletion and voids formation in the substrate during high temperature oxidation of Ni-Cr alloys[J]. Oxidation of Metals,2013,79(1/2):93.
CUI Y,CHEN Z. Molecular dynamics simulation of the influence of elliptical void interaction on the tensile behavior of aluminum[J]. Computational Materials Science,2015,108:103.
[14]
SUN C Q. Nanocavity strengthening: Impact of the broken bonds at the negatively curved surfaces[J]. Journal of Applied Physics,2008,103(8):1.
[15]
Shin C S,Gall D,Hellgren N,et al. Vacancy hardening in single-crystal TiNx(001) layers[J]. Journal of Applied Physics,2003,93(10):6025.
[16]
Rajput A. Effect of void in deformation and damage mechanism of single crystal copper: A molecular dynamics study[J]. Modelling and Simulation in Materials Science and Engineering,2021,29(8):085013.
[17]
YAN J M,MA X F,ZHAO W,et.al. Crystal structure and carbon vacancy hardening of (W0.5Al0.5)C1-x prepared by a solid-state reaction[J]. Chemphyschem,2005,6(10):2099.
Haslam A J,Phillpot S R,Wolf D,et al. Mechanisms of grain growth in nanocrystalline fcc metals by molecular-dynamics simulation[J]. Materials Science and Engineering A,2001,318(1):293.
[20]
CHEN Da. Structural modeling of nanocrystalline materials[J].Computational Materials Science,1995,3(3):327.
[21]
HUANG Y M,WU Y M,QIANG F U,et al. A novel "in-situ-tracking" approach using SEM and EBSD for studying microstrctural development of austenitic stainless steel and its welded joint during super-high temperature service[J]. Journal of Chinese Electron Microscopy Society,2008,27(6):432.
[22]
YU X,JIANG Z,ZHAO J,et al. A comparison of texture development in an experimental and industrial tertiary oxide scale in a hot strip mill[J]. Metallurgical and Materials Transactions B,2015,46(6):2503.
[23]
Pham T D,Nguyen T Q,Terai T,et al. Segregation of carbon in α-Fe symmetrical tilt grain boundaries studied by first-principles based interatomic potential[J]. Materials Transactions,2021,62(8):1057.
[24]
Yildiz Y O,Ahadi A,Kirca M. Strain rate effects on tensile and compression behavior of nano-crystalline nanoporous gold: A molecular dynamic study[J]. Mechanics of Materials,2020,143:103338.
[25]
SUN C Q,LI S,LI C M. Impact of bond order loss on surface and nanosolid mechanics[J]. The Journal of Physical Chemistry B,2005,109(1):415.
[26]
Tang Y, Bringa E M, Meyers M A. Inverse Hall-Petch relationship in nanocrystalline tantalum[J]. Materials Science and Engineering A,2013,580:414.
[27]
Kittel C. Introduction to Solid State Physics[M]. 6th ed. New York: Wiley,1986.
[28]
Nicola M Pugno, Rodney S Ruoff. Quantized fracture mechanics[J]. Philosophical Magazine, 2004, 84(27):2829.
[29]
Lacerda R G,Santos M D,Tessler L R,et al. Pressure-induced physical changes of noble gases implanted in highly stressed amorphous carbon films[J]. Physical Review B,2003,68(5):054104.
[30]
DING Y,ZHOU Y C,SUN C Q. Nanocavity hardening: impact of broken bonds at the negatively curved surfaces[J]. Journal of Applied Physics,2008,103:084317.