Basal-plane stacking fault energies of biodegradable Zn-based alloys: A first-principles study of alloying effects
Basal-plane stacking fault energies of biodegradable Zn-based alloys: A first-principles study of alloying effects
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DOI：
10.1016/j.matlet.2021.131413
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发表时间：
2021-12-06
影响因子：
3
通讯作者：
Yuan, Guangyin
中科院分区：
文献类型：
--
作者：
Chen, Chun;Niu, Jialin;Yuan, Guangyin
采用第一性原理结合爬像轻推弹性带（CINEB）方法研究了Zn和Zn 47 X（X = Li，Mg，Al，Ti，Mn，Fe，Cu或Ag）合金的广义层错能（GSFE）.过渡元素Ti、Mn和Fe通过与周围Zn原子形成强的原子间键，具有较强的提高1 - 2层错稳定性的能力.为了开发具有上级力学性能，特别是改善蠕变性能的可生物降解锌基合金，推荐Ti、Mn或Fe作为合适的合金元素。
Generalized stacking fault energies (GSFEs) associated with the basal planes of pure Zn and substitutional Zn47X (X = Li, Mg, Al, Ti, Mn, Fe, Cu or Ag) were investigated by first-principles calculations in combination with climbing-image nudged elastic band (CINEB) methods. The transition elements, including Ti, Mn and Fe, were found to have relatively strong ability to increase the stability of 1 2 stacking fault by forming strong interatomic bonding with surrounding Zn atoms. To develop biodegradable Zn-based alloys with superior mechanical properties, especially improved creep properties, Ti, Mn or Fe is recommended as a proper alloying element.