Basal-plane stacking fault energies of biodegradable Zn-based alloys: A first-principles study of alloying effects

Chun Chen; Jialin Niu; Hua Huang; Donghui Zhu; Jian Feng Nie; Guangyin Yuan

doi:10.1016/j.matlet.2021.131413

Basal-plane stacking fault energies of biodegradable Zn-based alloys: A first-principles study of alloying effects

Chun Chen
, Jialin Niu
, Hua Huang
, Donghui Zhu
, Jian Feng Nie
, Guangyin Yuan

Biomedical Engineering

Shanghai Jiao Tong University
Monash University

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

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.

Original language	English
Article number	131413
Journal	Materials Letters
Volume	309
DOIs	https://doi.org/10.1016/j.matlet.2021.131413
State	Published - Feb 15 2022

Keywords

Biomaterials
First-principles calculations
Stacking faults
Structural
Zn-based alloys

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10.1016/j.matlet.2021.131413

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title = "Basal-plane stacking fault energies of biodegradable Zn-based alloys: A first-principles study of alloying effects",

abstract = "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.",

keywords = "Biomaterials, First-principles calculations, Stacking faults, Structural, Zn-based alloys",

author = "Chun Chen and Jialin Niu and Hua Huang and Donghui Zhu and Nie, \{Jian Feng\} and Guangyin Yuan",

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doi = "10.1016/j.matlet.2021.131413",

language = "English",

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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 Feng

AU - Yuan, Guangyin

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 -

Basal-plane stacking fault energies of biodegradable Zn-based alloys: A first-principles study of alloying effects

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Keywords

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