TY - JOUR
T1 - Basal-plane stacking fault energies of biodegradable Zn-based alloys
T2 - a first-principles study of alloying effects
AU - Chen, Chun
AU - Niu, Jialin
AU - Huang, Hua
AU - Zhu, Donghui
AU - Nie, Jian
AU - Yuan, Guangyin
N1 - Funding Information:
This work is financially supported by the National Key Research and Development Program of China (No. 2018YFE0115400), the National Natural Science Foundation of China (No. 51971134), Shanghai International Joint-Innovation Program (No. 20520711700) and Medical-engineering cross fund of Shanghai Jiao Tong University, China (Nos. ZH2018ZDA34 & ZH2018QNA60). JFN acknowledges the support from the Australia Research Council. The authors appreciate the discussions with Prof. Zhaohui Jin (Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences).
Publisher Copyright:
© 2021
PY - 2022/2/15
Y1 - 2022/2/15
N2 - 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 I2 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.
AB - 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 I2 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.
KW - Biomaterials
KW - First-principles calculations
KW - Stacking faults
KW - Structural
KW - Zn-based alloys
UR - https://www.scopus.com/pages/publications/85120880374
U2 - 10.1016/j.matlet.2021.131413
DO - 10.1016/j.matlet.2021.131413
M3 - Article
AN - SCOPUS:85120880374
SN - 0167-577X
VL - 309
JO - Materials Letters
JF - Materials Letters
M1 - 131413
ER -