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Basics of Density Functional Theory, Molecular Dynamics, and Monte Carlo Simulation Techniques in Materials Science

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Coating Materials

Part of the book series: Materials Horizons: From Nature to Nanomaterials ((MHFNN))

Abstract

Materials science is an important part of engineering to discover new materials for various applications. Computational techniques are the essential tool to identify and analyze various engineering materials. Every computational technique has its pro and cons. There are many scales of computational techniques, e.g., nanoscale, microscale, mesoscale simulations, etc. To identify different aspects of engineering materials, all these techniques are important. In this chapter, the authors tried to explain the pros and cons of some nanoscale simulation techniques. In addition to this, the authors also tried to explain the fundamental concepts of these nanoscale simulation techniques.

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Acknowledgements

Corresponding Author “Akarsh Verma” is grateful to the monetary support provided by the University of Petroleum and Energy Studies (UPES)-SEED Grant program.

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Authors and Affiliations

  1. Department of Mechanical and Materials Engineering, Queen’s University, Kingston, Canada

    Sandeep Kumar Singh

  2. Department of Mechanical Engineering, Pandit Deendayal Energy University, Gandhinagar, 382007, India

    Ankur Chaurasia

  3. Department of Mechanical Engineering, University of Petroleum and Energy Studies, Dehradun, 248007, India

    Akarsh Verma

  4. Department of Mechanical Science and Bioengineering, Osaka University, Osaka, 560-8531, Japan

    Akarsh Verma

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  1. Sandeep Kumar Singh
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  2. Ankur Chaurasia
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Correspondence to Akarsh Verma .

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Editors and Affiliations

  1. Department of Mechanical Engineering, University of Petroleum and Energy Studies, Dehradun, India

    Akarsh Verma

  2. Department of Metallurgical Engineering and Materials Science, Indian Institute of Technology Bombay, Mumbai, India

    Sushanta K. Sethi

  3. Department of Mechanical Science and Bioengineering, Osaka University, Osaka, Japan

    Shigenobu Ogata

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Singh, S.K., Chaurasia, A., Verma, A. (2023). Basics of Density Functional Theory, Molecular Dynamics, and Monte Carlo Simulation Techniques in Materials Science. In: Verma, A., Sethi, S.K., Ogata, S. (eds) Coating Materials. Materials Horizons: From Nature to Nanomaterials. Springer, Singapore. https://doi.org/10.1007/978-981-99-3549-9_5

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