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第一原理研究Ti合金中3d合金元素的β稳定效应
  • ISSN号：1002-185X
  • 期刊名称：《稀有金属材料与工程》
  • 时间：0
  • 分类：TG146.23[金属学及工艺—金属材料;一般工业技术—材料科学与工程;金属学及工艺—金属学]
  • 作者机构：[1]北京科技大学,北京100083, [2]有色金属研究总院,北京100088, [3]河北大学,河北保定071000
  • 相关基金：国家自然科学基金（51061130558,51371094）;科技部ITER专项课题（2011GB108002）
作者： 牛建钢[1,3], 肖伟[2], 郝伟[1], 赫丙玲[1]
关键词： Ti合金, β稳定效应, 第一原理, Ti alloy, β-stabilizing effect, first principles
中文摘要：

使用第一原理计算方法研究了Ti合金中3d合金元素的β稳定效应。其中,特别关注VIIA族和VIII族金属Mn,Fe,Co和Ni。计算结果表明,虽然Cr,Mn,Fe,Co和Ni的Pauling价电子相同,但是Mn,Fe和Co的β稳定效应强于Cr和Ni。发现电子因素是这些金属元素产生不同强度的β稳定效应的主要原因,而原子尺寸因素的作用很小。基于计算结果,建议在在设计β-Ti合金的场合,将Mn,Fe和Co的价电子取为6.5,6.6和6.4,以取代常用的Pauling价电子。

英文摘要：

The β-stabilizing effects of the 3d transition metals in Ti were investigated by the first principles method. In particular, the β-stabilizing effects of the group VIIA and group VIII metals Mn, Fe, Co and Ni in Ti were explored. The calculated results show that Mn, Fe and Co have stronger β-stabilizing effects than Cr and Ni in Ti, though all have the same Pauling valences. This result can be understood by the chemical bonding analysis. The electron factor dominates in the different β-stabilizing effects of metals while the atom-size factor is proven to account for little. Based on the calculated results, the valences of Mn, Fe and Co are suggested to be 6.5, 6.6 and 6.4 in the design of β-type Ti alloy, instead of the frequently-used Pauling valence.

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期刊信息
  • 《稀有金属材料与工程》
  • 中国科技核心期刊
  • 主管单位:中国科学技术协会
  • 主办单位:中国有色金属学会 中国材料研究学会 西北有色金属研究院
  • 主编：张平祥
  • 地址：西安市51号信箱
  • 邮编：710016
  • 邮箱：RMME@c-nin.com
  • 电话：029-86231117
  • 国际标准刊号：ISSN：1002-185X
  • 国内统一刊号：ISSN：61-1154/TG
  • 邮发代号:52-172
  • 获奖情况:
  • 首届国家期刊奖,中国优秀期刊一等奖,中国有色金属工业优秀期刊1等奖
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  • 被引量:24715