Fe_(75)Cr_(12.5)Mo_(12.5)合金非晶/纳米晶化过程的分子动力学模拟
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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.
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.
引文
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[4]NOYA E G,REY C,GALLEGO L J.Amorphization of Ni-Al alloys by fast quenching from the liquid state:a molecular dynamics study[J].Journal of Non-Crystalline Solids,2002,298(1):60-66.
[5]王海龙,王秀喜,梁海弋.金属Cu体熔化与表面熔化行为的分子动力学模拟与分析[J].金属学报,2005,41(6):568-572.WANG Hai-long,WANG Xiu-xi,LIANG Hai-yi.Molecular dynamics simulation and analysis of bulk and surface melting processes for metal Cu[J].Acta Metallurgica Ainica,41(6):568-572.(in Chinese)
[6]王海龙,王秀喜,梁海弋.金属Cu晶化与玻璃化行为的分子动力学模拟[J].化学物理学报,2005,18(6):987-992.WANG Hai-long,WANG Xiu-xi,LIANG Hai-yi.Molecular dynamics simulation of crystallizing and vitrifying processes for metal Cu[J].Journal of Chemical Physics,2005,18(6):987-992.(in Chinese)
[7]党一纵,王鲁,范群波.Zr50Cu50金属玻璃形成过程中自由体积与玻璃态转变温度关系的分子动力学模拟[J].北京理工大学学报,2012,32(2):202-205,211.DANG Yi-zong,WANG Lu,FAN Qun-bo.Relationship between free volume and glass transition temperature of Zr50Cu50metallic glasses based on molecular dynamics simulation[J].Transaction of Beijing Institute of Technology,2012,32(2):202-205,211.(in Chinese)
[8]邱克强,厉虹,孙晶,等.Cu66Ti34非晶合金凝固过程的分子动力学模拟[J].中国有色金属学报,2011,21(9):2151-2156.QIU Ke-qiang,LI Hong,SUN Jing,et al.Solidification process of Cu66Ti34amorphous alloy simulated by molecular dynamics[J].The Chinese Journal of Nonferrous Metals,2011,21(9):2151-2156.(in Chinese)
[9]KAZANC S.Molecular dynamics study of pressure effect on crystallization behaviour of amorphous CuNi alloy during isothermal annealing[J].Physics Letters:A,2007,365(5):473-477.
[10]QIN J,GU T,YANG L.Structural and dynamical properties of Fe78Si9B13alloy during rapid quenching by first principles molecular dynamic simulation[J].Journal of Non-crystalline Solids,2009,355(48/49):2333-2338.
[11]QI L,ZHANG H F,HU Z Q.Molecular dynamic simulation of glass formation in binary liquid metal:CuAg using EAM[J].Intermetallics,2004,12(10):1191-1195.
[12]刘浏,贾兴旺,付勇,等.分子动力学模拟Ti-Al合金非晶的形成与晶化[J].西华大学学报:自然科学版,2007,26(3):6-8.LIU Liu,JIA Xing-wang,FU Yong,et al.Formation and crystallization of Ti-Al alloy by molecular dynamics simulation[J].Journal of Xihua University:Natural Science Edition,2007,26(3):6-8.(in Chinese)
[13]易学华.液态金属Cu大系统快速凝固过程中微观结构转变特性的模拟研究[J].材料导报,2010,24(6):115-120.YI Xue-hua.Simulation study on configurations of clusters and properties of amorphous transition in liquid metal Cu during rapid solidification processes[J].Materials Review,2010,24(6):115-120.(in Chinese)
[14]闫雪松,齐新,林平,等.分子动力学模拟Au-Pd和Ag-Pt合金的热学和力学性质[J].材料导报,2011,25(1):120-124.YAN Xue-song,QI Xin,LIN Ping,et al.Thermal and mechanical properties of Au-Pd and Ag-Pt alloy by molecular dynamics simulation[J].Materials Review,2011,25(1):120-124.(in Chinese)
[15]吴爱玲,张弢,丁世良.金属银熔体快冷过程的计算机模拟[J].原子与分子物理学报,2006,23(3):485-488.WU Ai-ling,ZHANG Tao,DING Shi-liang.Simulation of molten Ag in the condition of rapid cooling[J].Journal of Atomic and Molecular Physics,2006,23(3):485-488.(in Chinese)