Fe_(10)Ni_(90)和Fe_(90)Ni_(10)合金结晶过程微观结构的模拟  

Simulation on microstructure of Fe_(10)Ni_(90) and Fe_(90)Ni_(10) alloys during crystallization

作　　者：梁永超 先刚 于邦毅 张铎恩 LIANG Yong-chao;XIAN Gang;YU Bang-yi;ZHANG Duo-en(School of Big Data and In formation Engineering,Guizhou University,Guiyang 550025,China)

机构地区：[1]贵州大学大数据与信息工程学院,贵州贵阳550025

出　　处：《材料热处理学报》2021年第2期160-166,共7页Transactions of Materials and Heat Treatment

基　　金：国家自然科学基金(11964005)。

摘　　要：以1011 K/s、1010 K/s两种冷速对富Ni的Fe_(10)Ni_(90)合金和富Fe的Fe_(90)Ni_(10)合金进行快速凝固,并采用原子平均势能、双体分布函数、配位数、3D可视化、最大标准团簇等方法研究了快速凝固过程中两种合金的微观结构随温度快速降低的演变。结果表明:在1010 K/s冷速下,两种合金的结晶温度一致,但Fe_(10)Ni_(90)合金的原子平均势能要低于Fe_(90)Ni_(10)合金,使得其双体分布函数的第一峰值要高于Fe_(90)Ni_(10)合金,表明Ni原子之间比Fe原子之间成键概率更高;在两种冷速下,Fe_(10)Ni_(90)合金的fcc晶体数目变化较大,Fe_(90)Ni_(10)合金的bcc晶体数目变化较小,而且由于二十面体和截边十面体的出现,Fe_(10)Ni_(90)合金出现了五重孪晶结构。Rapid solidification of Ni-rich Fe_(10)Ni_(90) alloy and Fe-rich Fe_(90)Ni_(10) alloy was carried out at cooling rate of at 10^(10) K/s and 10^(11) K/s, and the evolution of microstructure of the two alloys during rapid solidification was studied by means of atomic average potential energy, pair distribution function, average coordination number, 3 D visualization and largest standard cluster analysis. The results show that the crystallization temperature of the two alloys is the same at cooling rate of 1010 K/s, but the atomic average potential energy of the Fe_(10)Ni_(90) alloy is lower than that of the Fe_(90)Ni_(10)alloy, which makes the first peak value of the pair distribution function higher than that of the Fe_(90)Ni_(10) alloy, indicating that the bonding probability between Ni atoms is higher than that between Fe atoms. At two kinds of cooling rate, the fcc crystal number of the Fe_(10)Ni_(90) alloy varies greatly, and the number of bcc crystals of the Fe_(90)Ni_(10) alloy varies little. In addition, because of the appearance of icosahedron and truncated decahedron, five-fold twinned crystal is found in the Fe_(10)Ni_(90) alloy.

关 键 词：FE-NI合金 分子动力学模拟 快速凝固 晶体微观结构 五重孪晶 

分 类 号：TG132.2[一般工业技术—材料科学与工程]