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Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys

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Abstract

The effects of doping ratio of calcium (Ca) on mechanical behaviors are investigated using molecular dynamics (MD) and the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism for nanocrystalline (NC) Mg-Ca alloys system. Research results indicate that mechanical behaviors of Mg-Ca alloys are independent of lower strain rate (under 1.0 × 109 s−1). In addition, we observe that Ca doping can affect the mechanical properties of the Mg-Ca alloys, and the optimal 2.0 at% of Ca atoms, which has excellent plasticity, is revealed. When the doping ratio is lower than critical atomic percent (CAT) of Mg2Ca, Young’s modulus and yield stress decrease increasing at% of substitutional Ca. The pyramidal <c + a > dislocations are observed frequently at more active grain boundary (GB) with higher Ca doping ratios. In contrast, with doping ratio above CAT, Mg2Ca reinforcement dominates brittleness Mg/Mg2Ca nanocomposites to obtain high strength. By calculating, a significant increase of strength is discovered when at% of Mg2Ca is above 18.85 (5.34 at% Ca). Intergranular fractures are more likely to nucleate and propagate along weaker Mg/Mg2Ca interfaces. These results are instrumental in design and improving the mechanical properties of Mg-Ca alloys.

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Funding

This work is supported by the National Key P&D Program of China (NO. 2017YFB0702501).

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Author notes

  1. Feng Gao and Qi Yang contributed equally to this work.

Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Feng Gao, Qi Yang & Gang Jiang

  2. Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Chengdu, 610065, China

    Feng Gao & Gang Jiang

  3. College of Physical Science and Technology, Sichuan University, Chengdu, 610065, China

    Jiguang Du

Authors
  1. Feng Gao
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  2. Qi Yang
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  3. Jiguang Du
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  4. Gang Jiang
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Correspondence to Gang Jiang.

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Gao, F., Yang, Q., Du, J. et al. Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys. J Mol Model 26, 103 (2020). https://doi.org/10.1007/s00894-020-04361-0

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