点击次数：

论文类型：期刊论文

发表时间：2016-10-12

发表刊物：MOLECULAR SIMULATION

收录刊物：SCIE、EI、Scopus

卷号：42

期号：15

页面范围：1256-1262

ISSN号：0892-7022

关键字：Austenitic stainless steel; modified embedded-atom method; interatomic potential; atomistic simulation

摘要：The interatomic potential for Fe-Cr-Ni-N system based on the second nearest-neighbour modified embedded-atom method has been developed in this work. The potential is based on those for the corresponding lower order systems. The potential parameters for the binary systems, Cr-N, Ni-N, Ni-Fe and Ni-Cr, were determined by fitting the lattice constants, elastic properties, heat of solution and defect binding energies. The potential parameters for the ternary systems were calculated based on the corresponding binary systems. Then, all of them were applied to the quaternary system Fe-Cr-Ni-N to confirm their validity by a simulation of the lattice constants of AISI 316 austenitic stainless steel with a range of nitrogen content. The results were in good agreement with the previous observations and calculations.