摘要
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.
The molecular dynamics method was used to simulate the whole process for noncrystalline /nanocrystalline Fe75Cr12. 5Mo12. 5alloy. The amorphous /nanocrystalline structure of Fe75Cr12. 5Mo12. 5alloy was obtained through the dynamic relaxation,quenching,and annealing. Structural parameters of Fe75Cr12. 5Mo12. 5alloy in different stages were analyzed through radial distribution function( RDF) and X-ray diffraction( XRD). Results show that Fe75Cr12. 5Mo12. 5alloy has amorphous and nanocrystalline formation ability,and can further increase by adding other nonmetallic element. Molecular dynamics simulation technique will provide a theoretical basis for composition and process of Fe-based amorphous /nanocrystalline alloy.
出处
《北京工业大学学报》
CAS
CSCD
北大核心
2014年第5期733-737,共5页
Journal of Beijing University of Technology
基金
国家自然科学基金资助项目(11272223)
关键词
铁基非晶合金
纳米晶
分子动力学
Fe-based amorphous alloy
nanocrystalline
molecular dynamics simulation
