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Chinmaya Dandekar

Why does potential energy abruptly change at melting point of nanowire

When one conducts simulations on melting of nanowires, one observes the potential energy of the system. In the beginning the potential energy increases almost linearly with increase in the temperature but at the melting point there is a sudden rise in the potential energy. Is this rise due to the phase change, if so how can it be explained.

After the melting point the potential energy once again increases linearly, so what is the reason for this?

Thank you.

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    Tanya Faltens

    Here is a link that describes some of the thermodynamics of melting. Does this help? http://en.wikipedia.org/wiki/Enthalpy_of_fusion

    You might find more detailed information in a physical chemistry textbook. Perhaps some others can suggest specific books that have good descriptions— (I don’t have my books with me.) Some physics and materials science courses will also address this.

    There is also a relatively new (free) course now available on nanoHUB-U called From Atoms to Materials- Predictive Theory and Simulations. In week three of this course, there is a tutorial on performing a molecular dynamics simulation of melting. I have not yet watched all of the lectures in this series, but I am guessing that the physics of melting will be explained in the lectures.

    Here is a link to the tutorial— https://nanohub.org/courses/FATM/01a/asset/843 Here is a link to the course— https://nanohub.org/courses/FATM

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