Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys
Abstract
:1. Introduction
2. Experimental and Simulation Methods
3. Results and Analysis
3.1. Analysis of Pair Correlation Functions
3.2. The Analysis of Mean Square Displacement
3.3. Analysis of Bonding Pairs
3.4. Analysis of Free Electron Density
3.5. Analysis of Voronoi Polyhedra
4. Conclusions
- Al-centered icosahedral (and/or icosahedral-like) atomic structure are relatively more stable structure of atomic clusters in Zr50Cu40Al10;
- The structural forms of atomic clusters of the alloys are changed after adding 3 at.% Nb. Nb-centered icosahedral (-like) structures can form relatively stable clusters and coexist with Al-centered icosahedral (-like) structures, and an integrally more stable and close-packed structure can be formed via interconnection and matching of the two stable polyhedra, thereby enhancing the strength of the alloys. The overall heterogeneity of the structures is enhanced due to the two stable clusters, so the macroscopic plasticity of the alloys is improved;
- After 6 at.% Nb is added, the Al-centered icosahedral (-like) clusters in the alloys are replaced by more Nb-centered icosahedral (-like) clusters, and the stability and heterogeneity of the structures were partly reduced resulting in declined mechanical properties.
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Wei, H.; Zhang, P.; Tang, Y. Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys. Metals 2021, 11, 1821. https://doi.org/10.3390/met11111821
Wei H, Zhang P, Tang Y. Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys. Metals. 2021; 11(11):1821. https://doi.org/10.3390/met11111821
Chicago/Turabian StyleWei, Hongqing, Ping Zhang, and Yi Tang. 2021. "Ab Initio Molecular Dynamics Study of the Structure and Properties of Nb-Doped Zr-Cu-Al Amorphous Alloys" Metals 11, no. 11: 1821. https://doi.org/10.3390/met11111821