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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >Influence of interstitial impurities on the Griffith work in Ti-based alloys
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Influence of interstitial impurities on the Griffith work in Ti-based alloys

机译：间隙杂质对Ti基合金中Griffith功的影响

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摘要

The influence of interstitial B and C impurities on grain boundary cohesion in the series of B2-TiMe alloys, where Me=Fe, Co, Ni or Pd, was investigated using the plane-wave pseudopotential method within density functional theory. The most preferential sites for interstitial impurity atoms at the TiMe Sigma 5(310) symmetrical tilt grain boundary were determined. It was shown that the impurities' sorption energies at the grain boundary depend strongly on their local environment. Analysis of the electronic properties allows us to reveal the microscopic nature of the chemical bonding of B and C at the grain boundary. It was shown that, in contrast with hydrogen, both impurities decrease the grain boundary energy more significantly than the surface one. This results in an increase in the Griffith work which also indicates the strengthening of the grain boundary. Our estimation of the Griffith work for the TiMe alloy containing both B and H atoms shows an increase in comparison with the undoped alloy, but the effect of carbon on grain boundary strengthening in the presence of hydrogen seems to be negligible. The contributions of the chemical and elastic mechanisms to the Griffith work are discussed.
机译：在密度泛函理论中，采用平面波伪势方法研究了间隙B和C杂质对一系列B2-TiMe合金（Me = Fe，Co，Ni或Pd）中晶界内聚力的影响。确定了在TiMe Sigma 5（310）对称倾斜晶界处的间隙杂质原子的最优先位。结果表明，杂质在晶界处的吸附能主要取决于其局部环境。电子性质的分析使我们能够揭示晶界处B和C的化学键合的微观性质。结果表明，与氢相反，两种杂质均比表面杂质更显着地降低了晶界能。这导致格里菲斯功的增加，这也表明晶界的加强。我们对同时含有B和H原子的TiMe合金的Griffith功的估计显示出与未掺杂合金相比有所增加，但是碳在氢存在下对晶界强化的影响似乎可以忽略不计。讨论了化学和弹性机制对格里菲斯工作的贡献。

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