最新刊期

      Li Xuesong, Chen Hongling, Song Lili, Fu Gaosheng, Wang Huosheng

      DOI：10.11943/2022-0097
      摘要：9 kinds of La//TiAl3（001） surface configurations adsorbed by La on the preferred growth surface of TiAl3（001） and stacking growth configuration of TiAl3（001） surface before and after La vacancy adsorption were established by first-principles method. On this basis， the adsorption energy， surface energy and state density of TiAl3（001） surface configuration in the Al-5Ti-1B-La master alloy before and after La addition were calculated comparatively. Meanwhile， the effect of La on the growth of the refined TiAl3 phase as well as the action method were explored. The results indicate that La can spontaneously undergo strong chemical surface adsorption on the nine adsorption sites of the TiAl3（001） surface， where the surface energy of Al-TiAl3（001） surface vacancies （V2） site after adsorbing La has the largest reduction， and the adsorption energy has the smallest reduction，with the most stable adsorption structure per unit area. The stacking growth of TiAl3（001） after La adsorption on the surface vacancies （V2） site tends to an increase of surface energy and unstable， which retards the growth of TiAl3（001） surface， indicating that La strongly inhibits the growth of TiAl3 phase. The test reveals that after adding La to the Al-5Ti-1B master alloy， the average size of the refined TiAl3phase is decreased from 26.47 to 14.52 μm， with relatively uniform distribution， proving that La addition is beneficial to hinder the growth of TiAl3， which is consistent with the simulation results.  
      关键词：Al-5Ti-1B-La;Rare Earth La;TiAl3（001）;Surface Adsorption;First Principles   
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      更新时间：2023-12-15
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