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Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu–Ta Alloy

by 1, 2,3, 2,3, 4,5 and 2,3,4,*
1
ZNDY of Ministerial Key Laboratory, Nanjing University of Science and Technology, Nanjing 210094, China
2
School of Mechano-Electronic Engineering, Xidian University, Xi’an 710071, China
3
Research Center of Micro-Nano Center, Xidian University, Xi’an 710071, China
4
CityU-Xidian Joint Laboratory of Micro/Nano-Manufacturing, Shenzhen 518057, China
5
Department of Mechanical Engineering, City University of Hong Kong, Kowloon 999077, Hong Kong
*
Author to whom correspondence should be addressed.
Materials 2019, 12(23), 3913; https://doi.org/10.3390/ma12233913
Received: 4 November 2019 / Revised: 21 November 2019 / Accepted: 23 November 2019 / Published: 27 November 2019
Atomic simulations give a good explanation of the changes in the physical properties of a material. In this work, the tension behaviors of nanopolycrystalline Cu–Ta alloys are investigated through molecular dynamics (MD) simulations, and the influences of several important factors on the mechanical properties of the materials are studied. Firstly, nanopolycrystalline Cu–Ta (10 at %) alloy models with sub-10 nm grains are established by using the method of replacing the grain boundary atoms. Then, the effects of temperature, pressure, and strain rate on the mechanical properties of nanopolycrystalline Cu–Ta alloy are studied, and the elastic modulus and flow strength are obtained. The observations from the simulation results show that the elastic modulus and flow strength increase with the increasing of grain size for sub-10 nm nanopolycrystalline Cu–Ta alloys, and the elastic modulus increases firstly and then stabilizes as the strain rate increases. Finally, according to the evolution of dislocations and twin crystals, the plastic deformation mechanism of nanopolycrystalline Cu–Ta alloy during the stretching process is discussed in depth. View Full-Text
Keywords: Cu–Ta alloy; nanopolycrystalline; tension behaviors; molecular dynamics simulation Cu–Ta alloy; nanopolycrystalline; tension behaviors; molecular dynamics simulation
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MDPI and ACS Style

Li, W.; Wang, X.; Gao, L.; Lu, Y.; Wang, W. Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu–Ta Alloy. Materials 2019, 12, 3913. https://doi.org/10.3390/ma12233913

AMA Style

Li W, Wang X, Gao L, Lu Y, Wang W. Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu–Ta Alloy. Materials. 2019; 12(23):3913. https://doi.org/10.3390/ma12233913

Chicago/Turabian Style

Li, Weibing, Xiao Wang, Libo Gao, Yang Lu, and Weidong Wang. 2019. "Atomic Study on Tension Behaviors of Sub-10 nm NanoPolycrystalline Cu–Ta Alloy" Materials 12, no. 23: 3913. https://doi.org/10.3390/ma12233913

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