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Al-Fe-Zr三元系中金属间化合物的形成焓计算 被引量:1

EAM Calculation of Formation Enthalpies of Al,Fe and Zr Intermetallic Compounds
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摘要 采用普适分析型的嵌入原子模型,通过拟合纯元素的晶格常数、空位形成能、结合能和体积模量等,确定出Al、Fe和Zr的嵌入原子模型参数,并用该嵌入原子模型分别计算由Al、Fe和Zr元素构成的3个二元系以及三元系中的有序合金化合物的形成焓。计算结果与已有的实验结果和第一原理计算结果符合得比较好。从计算Al-Fe-Zr所组成的三元有序金属间化合物的形成焓得出的金属间化合物稳定性趋势与三元相图相符合。 The model parameters of the general analytic embedded-atom method for AI,Fe and Zr have been determined by fitting the lattice constants, the mono-vacancy formation energy, the cohesive energy and the bulk modulus of pure elements. The enthalpies of formation for intermetallic compounds for binary and ternary systems composed of A1,Fe and Zr have been calculated. The calculated results are in agreement with the experiments available and the ab initio results or other EAM results. The stability of ternary in termetallic compounds agrees well with that of phase diagram.
出处 《广西科学》 CAS 2008年第2期156-160,共5页 Guangxi Sciences
基金 国家自然科学基金项目(50761002) 广西自然科学基金项目(0728025)资助
关键词 合金 形成焓 嵌入原子方法 intermetallic compound,enthalpy of formation,embedded-atom method
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  • 1Mayer J,Meyer B,Oehrens J S,et al. Ordered intermetallie alloys : an assessment [J].Intermetallies, 1997, 5 : 579-600. 被引量:1
  • 2舒小林.金属间化合物物理性能、点缺陷及扩散的改进分析型EAM模型研究[D].湖南大学搏士学位论文,1998. 被引量:1
  • 3Valhe C,Farkas D. Shear faults and dislocation core structure simulations in B2 FeAl[J].Acta Mater, 1997,45 : 4463-4473. 被引量:1
  • 4Ghosh G,Vaynman S,Asta M,et al. Stability and elastic properties of L12-(Al, Cu)3 (Ti, Zr) phases.. Ab initio calculations and experiments[J]. Intermetallics, 2007,15 : 44-54. 被引量:1
  • 5Ghosh G,Asta M. First-principles calculation of structural energetics of Al-TM (Ti,Zr,Hf) intermetallics[J]. Acta Mater, 2005,53 : 3225-3252. 被引量:1
  • 6Alatalo M ,Weinert M ,Watson R E. Stability of Zr-Al alloys[J].Phys Rev B, 1998,57 : 2009-2012. 被引量:1
  • 7Saunders N. Calculated stable and metastable phase equilibria in A1-Li-Zr alloys [J]. Z Metallkde, 1989,80 : 894. 被引量:1
  • 8Wang T,Jin Z,Zhao J C. Thermodynamic assessment of the Al-Zr binary system[J]. J Phase Equilib, 2001,22: 544. 被引量:1
  • 9Alcock C B, Jacobk T, Zador S. Zirconium : physicochemical properties of its compounds [M]//Kubaschewski O. Atomic energy review,Vienna : IAEA, 1976. 被引量:1
  • 10Murray J,Peruzzi A ,Abriata J P. The A1-Zr(aluminum-Zirconium) system[J]. J Phase Equilib, 1992,13: 277. 被引量:1

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  • 1F. H.(Sam) Froes,C. Suryanarayana,and D. Mukhopadhyay (Institute for Materials and Advanced Processes (IMAP), University of Idaho,Moscow, ID 83844-3026, USA)C-G. Li(BlM, P.O. Box 81 , Beijing, 100095, P.R. CHINA)K. Brand(On leave from Institut fur Werkst.SYNTHESIS OF INTERMETALLICS BY MECHANICAL ALLOYING[J].Acta Metallurgica Sinica(English Letters),1995,8(Z1):441-446. 被引量:10

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