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Atomic structure of Co92-xBxTa8 glassy alloys studied by ab initio molecular dynamics simulations
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  • Di Ma,
  • Jing Zhang,
  • Yaxin Di,
  • Jianfeng Wang,
  • Shaokang Guan,
  • Tao Zhang
Di Ma
Zhengzhou University
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Jing Zhang
Zhengzhou University
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Yaxin Di
Zhengzhou University
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Jianfeng Wang
Zhengzhou University
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Shaokang Guan
Zhengzhou University
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Tao Zhang
Beihang University
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Abstract

The ab initio molecular dynamics simulations are performed to study the atomic structures of Co92-xBxTa8 (x = 30, 32.5, 35, 37.5, at.%) glassy alloys. The result shows that the local packing of B-centered clusters is more efficient than that for Co- and Ta-centered clusters. It is also found that B-centered clusters are the primary structure-forming clusters. The Kasper polyhedra with a Voronoi index of <0 3 6 0> and <0 2 8 0> are dominant in B-centered clusters. Specially, the <0 3 6 0> clusters can form a robust network structure, which plays a key role in mechanical properties. Such a network structure has a higher activation barrier for structural rearrangement and a better resist to plastic flow. Thus, the increase in the fraction of <0 3 6 0> with B content would result in an increase in yield strength as well as a sharp decrease in compression plasticity.

Peer review status:ACCEPTED

28 Mar 2020Submitted to International Journal of Quantum Chemistry
30 Mar 2020Submission Checks Completed
30 Mar 2020Assigned to Editor
16 Apr 2020Reviewer(s) Assigned
18 May 2020Review(s) Completed, Editorial Evaluation Pending
18 May 2020Editorial Decision: Revise Major
13 Jun 20201st Revision Received
15 Jun 2020Submission Checks Completed
15 Jun 2020Assigned to Editor
08 Jul 2020Reviewer(s) Assigned
08 Jul 2020Review(s) Completed, Editorial Evaluation Pending
08 Jul 2020Editorial Decision: Accept