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L12型Co3Ti基金属间化合物有序化行为的热力学研究
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国家自然科学基金项目(50971043,51171046)


On the Ordering Behavior of Co3Ti–Based Intermetallics with L12 Structure Using Thermodynamic Model
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    摘要:

    采用亚晶格模型,辅助以第一性原理总能计算,研究了L12结构的Co3Ti基金属间化合物中元素的占位有序化行为。结果表明,Co3Ti化学计量比合金呈现完全有序化;对于xCo/xTi为3:1的Co72Ti24M4合金,第3合金组元M为Si或Ta时,M与Ti共同占据1a位置,M为Cu、Ni、Pd、Rh、V或W时,M与Co占据3c位置,而当M为Al、Cr、Ge、Mn、Sc或Y时,M在1a和3c位置的占位分数相同,这些元素的占位行为均不受温度影响;而当M为Fe、Hf、Mo、Nb、Ru和Zr的占位情况随温度发生变化。随原子核外层电子的增加,原子占位逐渐倾向于从1a亚晶格转向3c位置。亦预测了xCo/xTi偏离3:1的部分合金的占位分数随合金成分和温度的变化细节,预测结果与文献进行了比较,并澄清了文献上的分歧

    Abstract:

    The ordering behavior of the L12 type Co3Ti-based intermetallics were studied by using the sublattice model supported with first-principles calculations. The results show that the stoichiometric intermetallics Co3Ti is fully ordered intermetallics, where Co atoms always occupy the 3c sublattice and Ti atoms always occupy the 1a sublattice. For ternary alloy Co72Ti24M4, where xCo/xTi=3:1 and M represents the ternary alloying element, when M represents Si, Ta or Ti atom, M occupies 1a sublattice, while when M represents Cu, Ni, Pd, Rh, V or W atom, M occupies 3c sublattice, and when M represents Al, Cr, Ge, Mn, Sc or Y atom, M occupies both 1a and 3c sublattices. The site preferences of these alloying elements are independent of the heat treatment temperature. While the site occupancy of ternary alloying element Fe, Hf, Mo, Nb, Ru or Zr in ternary alloy Co72Ti24M4 varies with the heat treatment temperature. With the increase of extranuclear electrons, the site preference of the transition metal tends to change from 1a sublattice to 3c sublattice gradually. The sublattice occupancy fractions varying with alloy compositions and temperature were also calculated in some other Co3Ti-based alloys where xCo/xT offsets 3:1. The predicted results are consistent with most of the literatures, and some disagreements in literatures were clarified

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刘海龙,吴 波,黄超然,王 敏,周泽友,赵春凤,熊远鹏,吴育锋. L12型Co3Ti基金属间化合物有序化行为的热力学研究[J].稀有金属材料与工程,2013,42(12):2570~2575.[Liu Hailong, Wu Bo, Huang Chaoran, Wang Min, Zhou Zeyou, Zhao Chunfeng, Xiong Yuanpeng, Wu Yufeng. On the Ordering Behavior of Co3Ti–Based Intermetallics with L12 Structure Using Thermodynamic Model[J]. Rare Metal Materials and Engineering,2013,42(12):2570~2575.]
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  • 收稿日期:2012-12-20
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