纯铁纳米线相变的分子动力学研究
Molecular Dynamics Study of Phase Transition in Pure Iron Nanowire
DOI: 10.12677/ms.2025.158172, PDF,   
作者: 张宇恒, 王斌君*：上海应用技术大学材料技术学部，上海
关键词: 铁；纳米线；相变；分子动力学模拟；Iron； Nanowire； Phase Transition； Molecular Dynamics Simulation
摘要: 本文采用分子动力学方法对单晶铁纳米线由温度变化诱发的相变进行了研究，通过改变纳米线的长径比来研究比表面对相变温度的影响。纳米线的长度为223.69 Å，半径在23.43~51.56 Å之间变化。模拟结果表明，随着比表面的上升，纳米线的奥氏体转变温度降低而马氏体转变温度升高。其主要原因在于表面作为纳米线中具有能量起伏和结构起伏的位置，能够为新相的形核提供更加有利的条件。此外，本文还对奥氏体和马氏体相变过程中的相变路径进行了分析。结果显示，奥氏体相变遵循Pitsch和Burgers关系，而马氏体相变也同样遵循这两个关系。
Abstract: This study investigates the temperature-induced phase transitions in single-crystalline iron nanowires through molecular dynamics simulations, with a focus on the influence of surface-to-volume ratio (controlled by varying length-radius ratios) on transition temperatures. The nanowire geometries comprised radius dimensions ranging from 23.43 to 51.56 Å, with a fixed length of 223.69 Å. Key findings reveal that the austenitic transition temperature decreases while the martensitic transition temperature increases with elevated surface-to-volume ratios. This phenomenon is attributed to the preferential role of surface regions as nucleation sites for new phases due to their inherent structural and energy fluctuations. Further analysis of phase transformation pathways demonstrates distinct crystallographic mechanisms: the austenitic transition adheres to the Pitsch orientation relationship and Burgers lattice correspondence, whereas the martensitic transition follows exactly the same.
文章引用：张宇恒, 王斌君. 纯铁纳米线相变的分子动力学研究[J]. 材料科学, 2025, 15(8): 1616-1623. https://doi.org/10.12677/ms.2025.158172

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