Investigation of the mechanical properties and local structural evolution of Ti60Zr10Ta15Si15 bulk metallic glass during tensile deformation: a molecular dynamics study

Hui-Lung Chen; Shin-Pon Ju; Tsang-Yu Wu; Shih-Hao Liu; Hsin-Tsung Chen

doi:10.1039/C5RA03494A

Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study†

Hui-Lung Chen,^a Shin-Pon Ju,*^bc Tsang-Yu Wu,^b Shih-Hao Liu^b and Hsin-Tsung Chen^d

Author affiliations

* Corresponding authors

^a Department of Chemistry and Institute of Applied Chemistry, Chinese Culture University, Taipei 111, Taiwan

^b Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-sen University, Kaohsiung 804, Taiwan
E-mail: jushin-pon@mail.nsysu.edu.tw

^c Department of Medicinal and Applied Chemistry, Kaohsiung Medical University, Kaohsiung 807, Taiwan

^d Department of Chemistry, Chung Yuan Christian University, Chungli District, Taoyuan City 32023, Taiwan

Abstract

Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass (BMG) has been proven to have potential for use in orthopedic bone fixation devices, and further studies on its structural properties and deformation mechanism under uniaxial tension have been conducted using molecular dynamics (MD) simulations. The Honeycutt–Andersen (HA) index analysis, Voronoi tessellation method and Warren–Cowley short-range order parameter are employed to investigate its structural properties. The results show a high content of icosahedral-like structures, which suggests an amorphous state and a trend for silicon to pair with a metal atom. In its tensile test, the Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass showed good ductility and an estimated Young's modulus of about 93 GPa, which is close to the experimental value. Local strain distribution was used to analyze the deformation mechanism, and the results show that shear bands develop homogeneously, which enhances the plasticity. The Voronoi tessellation analysis and HA index were used to further investigate the plastic/elastic deformation mechanism. The results of the HA analysis show that icosahedral local structures (1551, 1541, 1431) transfer to less dense structures (1422 and 1311), which shows an increase of open volume which can be attributed to the formation of the shear bands. In addition, the Voronoi tessellation analysis also shows a notable change from perfect icosahedra to distorted icosahedra. Further investigation shows the variations of the Voronoi index are mostly the Ti and Si-centered clusters. This suggests that the structures around Ti and Si atoms undergo a severe evolution during the tension process.

Supplementary files

Article information

DOI: https://doi.org/10.1039/C5RA03494A
Article type: Paper
Submitted: 26 Feb 2015
Accepted: 16 Jun 2015
First published: 17 Jun 2015

Download Citation

RSC Adv., 2015,5, 55383-55395

Author version available

Download author version (PDF)

Permissions

Request permissions

Investigation of the mechanical properties and local structural evolution of Ti₆₀Zr₁₀Ta₁₅Si₁₅ bulk metallic glass during tensile deformation: a molecular dynamics study

H. Chen, S. Ju, T. Wu, S. Liu and H. Chen, RSC Adv., 2015, 5, 55383 DOI: 10.1039/C5RA03494A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

RSC Advances