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为模拟Fe75Cr12.5Mo12.5合金非晶/纳米晶化的整个过程,采用分子动力学方法,通过动力学弛豫、淬火和退火处理得到了Fe75Cr12.5Mo12.5合金的非晶/纳米晶态结构.采用径向分布函数(radius distribution function,RDF)和X线衍射图(X-ray diffraction,XRD),分析了模拟过程中各阶段的原子结构.结果表明:Fe75Cr12.5Mo12.5合金的非晶和纳米晶形成能力较强,添加非金属元素能进一步提高非晶形成能力.分子动力学模拟技术为铁基非晶/纳米晶的成分配比和工艺选择提供了理论依据.
In order to simulate the whole process of amorphous / nanocrystallization of Fe75Cr12.5Mo12.5 alloy, the amorphous / nanocrystalline structure of Fe75Cr12.5Mo12.5 alloy was obtained by kinetic relaxation, quenching and annealing treatment by molecular dynamics method The atomic structure of each phase in the simulation process was analyzed by radius distribution function (RDF) and X-ray diffraction (XRD) .The results showed that the amorphous structure of Fe75Cr12.5Mo12.5 alloy was amorphous And nanocrystal formation ability, adding non-metallic elements can further improve the amorphous formation ability.Molecular dynamics simulation technology for the iron-based amorphous / nanocrystalline composition ratio and the process provides a theoretical basis.