纳米Fe4N广义层错能的分子动力学模拟
Molecular Dynamics Simulation of General Stacking Fault Energy of Nano Fe4N
摘要: 纳米Fe4N作为一种新型磁性材料，具备优良的磁学性能与极强的抗氧化和耐磨特性，机械性能和硬度良好，是半导体电子自旋、光电传感器器件和纳米磁记录材料等的理想原料。目前对其制备过程中微观尺度上的形变和制备机理尚不清楚，难以在实验室中大量制备。然而使用理论计算(第一性原理和密度泛函理论)受到模拟体系的限制，难以真实地还原材料的物理性质。实验和理论计算都存在一定的局限性，因此我们使用分子动力学方法计算了纳米Fe4N不同面上的广义层错能曲线，得到(001)面、(111)面及(110)面上沿各方向的稳定层错能和不稳定层错能；通过两者的数值和比率可以分析Fe4N的能垒和产生位错的种类，为分析Fe4N的微观形变机制打下基础。结果表明，在(001)面沿[001]方向上容易产生部分位错，沿[110]方向容易产生全位错；在(111)面沿[110]和[112]方向上都能产生部分位错；在(110)面[ 1 ¯ 10 ]方向可以产生全位错。
Abstract: As a new type of magnetic material, nano Fe4N has excellent magnetic properties, strong anti-oxidation and wear resistance, and good mechanical properties and hardness. It is an ideal raw material for semiconductor electronic spin, photoelectric sensor device, and nano magnetic recording material. At present, due to the unclear deformation and preparation mechanism on the micro-scale in the preparation process of Fe4N, it is difficult to prepare large scale Fe4N in the laboratory. However, the use of theoretical calculations (first principles and density functional theory) is limited by the simulation system, and it is difficult to truly restore the physical properties of the material. Both experimental and theoretical calculations have certain limitations. Hence, molecular dynamics method has been used to calculate the generalized stacking fault energy curves on different faces of Fe4N. The stable and unstable stacking fault energies along different directions on (001), (111), and (110) faces have been obtained. The values and ratios of these two types of energies can be used to analyze the energy barrier of Fe4N and the type of dislocation generated to lay a foundation for the analysis of the microscopic deformation mechanism. Results show that on the (001) plane, partial dislocations are easily generated along the [001] direction, while full dislocations are easily generated along [110] direction. Partial dislocations can be generated on the (111) plane along [110] and [112] directions. Full dislocations can be generated on the (110) plane along [ 1 ¯ 10 ] direction.
文章引用：张新洲, 武鹤楠, 高欣慰. 纳米Fe4N广义层错能的分子动力学模拟[J]. 材料科学, 2026, 16(2): 120-127. https://doi.org/10.12677/ms.2026.162030

参考文献

[1] 张龙定, 王群, 唐章宏. 片状Fe4N磁粉复合材料的传导噪声抑制特性研究[J]. 安全与电磁兼容, 2016(06): 55-58, 62.
[2] 汪敢. Fe4N合金磁粉的制备及应用[J]. 磁记录材料, 1984(3): 17-20.
[3] 瞿志学, 王群, 孙忠巍, 等. 扁平化Fe4N粉体的制备及其电磁性能研究[J]. 稀有金属材料与工程, 2013, 42(增刊1): 126-129.
[4] 王丽丽, 闫岩, 安涛, 等. Fe3N纳米晶薄膜退火过程的结构演变及其磁性[J]. 吉林大学学报(理学版), 2013, 51(6): 1148-1150.
[5] Murthy, N.S.S., Paranjpe, S.K., Marsongkohadi, Sumaamidjaja, K. and Murthy, M.R.L.N. (1985) Neutron Diffraction Studies of Transition Metal Nitrides. Pramana, 24, 311-316. [Google Scholar] [CrossRef] 
[6] Wu, X.L., Zhong, W., Jiang, H.Y., Tang, N.J., Zou, W.Q. and Du, Y.W. (2004) Magnetic Properties and Thermal Stability of γ’-Fe4N Nanoparticles Prepared by a Combined Method of Reduction and Nitriding. Journal of Magnetism and Magnetic Materials, 281, 77-81. [Google Scholar] [CrossRef] 
[7] Yu, M., Xu, Y., Mao, Q., Li, F. and Wang, C. (2016) Electromagnetic and Absorption Properties of Nano-Sized and Micro-Sized Fe4N Particles. Journal of Alloys and Compounds, 656, 362-367. [Google Scholar] [CrossRef] 
[8] Leineweber, A., Hickel, T., Azimi-Manavi, B. and Maisel, S.B. (2017) Crystal Structures of Fe4C vs. Fe4N Analysed by DFT Calculations: FCC-Based Interstitial Superstructures Explored. Acta Materialia, 140, 433-442. [Google Scholar] [CrossRef] 
[9] dos Santos, A.V. and Samudio Pérez, C.A. (2016) Ab Initio Investigation of the Substitution Effects of 2p Elements on the Electronic Structure of γ-Fe4X (X = B, C, N, and O) in the Ground State. Journal of Materials Research, 31, 202-212. [Google Scholar] [CrossRef] 
[10] Shi, Y.J., Du, Y.L. and Chen, G. (2012) Ab Initio Study of Structural and Magnetic Properties of Cubic Fe4N(001) Surface. Solid State Communications, 152, 1581-1584. [Google Scholar] [CrossRef] 
[11] 史耀君. 铁氮化合物的第一性原理研究[D]: [博士学位论文]. 南京: 南京理工大学, 2012.
[12] 吴明辉. Fe-N系统的第一性原理模拟研究[D]: [博士学位论文]. 上海: 上海交通大学, 2015.
[13] Frenkeland, D., Smit, B. 分子模拟: 从算法到应用[M]. 北京: 化学工业出版社, 2002.
[14] Schramm, R.E. and Reed, R.P. (1975) Stacking Fault Energies of Seven Commercial Austenitic Stainless Steels. Metallurgical Transactions A, 6, 1345-1351. [Google Scholar] [CrossRef] 
[15] Lee, T., Shin, E., Oh, C., Ha, H. and Kim, S. (2010) Correlation between Stacking Fault Energy and Deformation Microstructure in High-Interstitial-Alloyed Austenitic Steels. Acta Materialia, 58, 3173-3186. [Google Scholar] [CrossRef] 
[16] 张哲峰, 李克强, 蔡拓, 等. 层错能对面心立方金属形变机制与力学性能的影响[J]. 金属学报, 2023, 59(4): 467-477.
[17] 陈建军, 丁雨田, 马元俊, 等. 分子动力学模拟不同层错能单晶Ni及其合金拉伸变形行为[J]. 稀有金属材料与工程, 2023, 52(9): 3186-3197.
[18] Abbasi, A., Dick, A., Hickel, T. and Neugebauer, J. (2011) First-Principles Investigation of the Effect of Carbon on the Stacking Fault Energy of Fe-C Alloys. Acta Materialia, 59, 3041-3048. [Google Scholar] [CrossRef] 
[19] Lu, S., Hu, Q., Johansson, B. and Vitos, L. (2011) Stacking Fault Energies of Mn, Co and Nb Alloyed Austenitic Stainless Steels. Acta Materialia, 59, 5728-5734. [Google Scholar] [CrossRef] 
[20] Liu, J., Han, P., Dong, M., Fan, G., Qiao, G. and Yang, J. (2012) Influence of Ni and N on Generalized Stacking-Fault Energies in Fe-Cr-Ni Alloy: A First Principle Study. Physica B: Condensed Matter, 407, 891-895. [Google Scholar] [CrossRef] 
[21] Yamakov, V., Wolf, D., Phillpot, S.R., Mukherjee, A.K. and Gleiter, H. (2003) Deformation-Mechanism Map for Nanocrystalline Metals by Molecular-Dynamics Simulation. Nature Materials, 3, 43-47. [Google Scholar] [CrossRef] [PubMed]
[22] Van Swygenhoven, H., Derlet, P.M. and Frøseth, A.G. (2004) Stacking Fault Energies and Slip in Nanocrystalline Metals. Nature Materials, 3, 399-403. [Google Scholar] [CrossRef] [PubMed]
[23] Vítek, V. (1966) Thermally Activated Motion of Screw Dislocations in B.C.C. Metals. Physica Status Solidi (b), 18, 687-701. [Google Scholar] [CrossRef] 
[24] Vítek, V. (1968) Intrinsic Stacking Faults in Body-Centred Cubic Crystals. Philosophical Magazine, 18, 773-786. [Google Scholar] [CrossRef] 
[25] Rice, J.R. (1992) Dislocation Nucleation from a Crack Tip: An Analysis Based on the Peierls Concept. Journal of the Mechanics and Physics of Solids, 40, 239-271. [Google Scholar] [CrossRef] 
[26] Datta, A., Waghmare, U.V. and Ramamurty, U. (2008) Structure and Stacking Faults in Layered Mg-Zn-Y Alloys: A First-Principles Study. Acta Materialia, 56, 2531-2539. [Google Scholar] [CrossRef] 
[27] Lee, B., Lee, T. and Kim, S. (2006) A Modified Embedded-Atom Method Interatomic Potential for the Fe-N System: A Comparative Study with the Fe-C System. Acta Materialia, 54, 4597-4607. [Google Scholar] [CrossRef] 
[28] Vitos, L., Nilsson, J. and Johansson, B. (2006) Alloying Effects on the Stacking Fault Energy in Austenitic Stainless Steels from First-Principles Theory. Acta Materialia, 54, 3821-3826. [Google Scholar] [CrossRef] 
[29] Muzyk, M., Pakiela, Z. and Kurzydlowski, K.J. (2012) Generalized Stacking Fault Energy in Magnesium Alloys: Density Functional Theory Calculations. Scripta Materialia, 66, 219-222. [Google Scholar] [CrossRef] 

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