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首页> 外文会议>Symposium on Structure and Mechanical Properties of Nanophase Materials- Theory and Computer Simulation vs. Experiment Nov 28-30, 2000, Boston, Massachusetts, U.S.A. >MOLECULAR DYNAMICS SIMULATION OF NANO-STZED CRYSTALLIZATION DURING PLASTIC DEFORMATION IN AN AMORPHOUS METAL
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MOLECULAR DYNAMICS SIMULATION OF NANO-STZED CRYSTALLIZATION DURING PLASTIC DEFORMATION IN AN AMORPHOUS METAL

机译：非晶态金属塑性变形过程中纳米晶化的分子动力学模拟

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摘要

An NTP ensemble molecular dynamics simulation was carried out to investigate the mechanism of nano-sized crystallization during plastic deformation in an amorphous metal. The atomic system used in this study was Ni single component. The total number of Ni atoms was 1372. The Morse type inter-atomic potential was employed. An amorphous model was prepared by a quenching process from the liquid state. Pure shear stresses were applied to the amorphous model at a temperature of 50 K. At applied stresses of less than 2.4GPa, a linear relation between shear stress and shear strain was observed. However, at an applied shear stress of 2.8 GPa, the amorphous model started to deform significantly until shear strain reached to 0.78. During this deformation process, phase transformation from amorphous into crystalline structure (fcc) was observed. Furthermore, an orientation relationship between shear directions and crystalline phase was obtained, that is, two shear directions are parallel to a (111) of the fcc structure. This crystallographic orientation relationship agreed well with our experimental result of Ni-P amorphous alloy. Mechanisms of phase transformation from amorphous into crystalline structure were discussed.
机译：进行了NTP集成分子动力学模拟，以研究非晶态金属塑性变形过程中纳米级结晶的机理。本研究中使用的原子系统是Ni单组分。 Ni原子的总数为1372。采用了摩尔斯型原子间电势。通过淬火过程从液态制备非晶态模型。在50 K的温度下，将纯剪切应力施加到非晶模型上。在施加的应力小于2.4GPa时，观察到剪切应力与剪切应变之间存在线性关系。但是，在施加2.8 GPa的剪切应力时，非晶模型开始显着变形，直到剪切应变达到0.78。在此变形过程中，观察到从非晶相到晶体结构（fcc）的相变。此外，获得剪切方向与结晶相之间的取向关系，即，两个剪切方向平行于fcc结构的（111）。这种晶体取向关系与我们的Ni-P非晶合金的实验结果非常吻合。讨论了从非晶态到晶体结构的相变机理。

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