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Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy

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Abstract

Temperature, strain rate, and defects are important considerations in determining the mechanical properties of materials. The mechanical properties of nanocrystalline copper-tantalum (Cu-Ta) alloy are investigated using classical molecular dynamics simulation approach in which embedded atom method of potential with periodic boundary conditions in all directions has been adopted. Numerical simulation has been performed to predict the mechanical properties of nanocrystalline copper-tantalum alloy. The virtual tensile test has been conducted at a fixed strain rate and increasing temperature where the discreet change in temperature from 50 to 1600 K has been used as a controlling parameter. The strain rate is fixed in the direction of the principal crystallographic planes and has not been affected by the change in temperature. The mechanical properties of the Cu-Ta nanocrystalline alloy such as yield strength, ultimate strength, and Young’s modulus are observed. Further, simulations are carried out to analyze the vacancy formation energy with vacancy concentration and potential energy response at discrete temperatures. Nanocrystalline Cu-Ta alloy is observed to be more susceptible to failure at high temperatures. Particularly at 300 K, the strength of nanocrystalline Cu-Ta is 6 GPa which decreases to 4 GPa at 1200 K.

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Data availability

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

Code availability

The custom code generated for the current study is available from the corresponding author on reasonable request.

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Authors and Affiliations

  1. Department of Mechanical Engineering, SRM Institute of Science and Technology, Delhi-NCR Campus, Modinagar, Ghaziabad, UP, 201204, India

    Mahesh Kumar Gupta

  2. Mechanical Engineering Department, Netaji Subhas University of Technology, Dwarka, New Delhi, 110078, India

    Vinay Panwar

  3. Department of Computer Science & Engineering, SRM Institute of Science and Technology, Delhi-NCR Campus, Modinagar, Ghaziabad, UP, 201204, India

    R. P. Mahapatra

Authors
  1. Mahesh Kumar Gupta
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  2. Vinay Panwar
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  3. R. P. Mahapatra
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Contributions

All authors contributed to the study conception and design of the study. Mahesh Kumar Gupta: methodology, software, investigation, writing—original draft. Vinay Panwar: conceptualization, writing—review and editing, supervision, project administration. Rajendra Prasad Mahapatra: validation, formal analysis, supervision. All authors read and approved the final manuscript.

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Correspondence to Vinay Panwar.

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Gupta, M.K., Panwar, V. & Mahapatra, R.P. Computational analysis of mechanical behavior and potential energy of thermoresponsive copper-tantalum nanoalloy. J Mol Model 28, 187 (2022). https://doi.org/10.1007/s00894-022-05183-y

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  • DOI: https://doi.org/10.1007/s00894-022-05183-y

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