**About this Abstract** |

**Meeting** |
**2018 TMS Annual Meeting & Exhibition
** |

**Symposium
** |
**Hume-Rothery Award Symposium: Computational Thermodynamics and Its Implications to Kinetics, Properties, and Materials Design
** |

**Presentation Title** |
Computational Thermodynamics of Materials and Its Applications |

**Author(s)** |
Zi-Kui Liu |

**On-Site Speaker (Planned)** |
Zi-Kui Liu |

**Abstract Scope** |
Thermodynamics is a science concerning the state of a system, whether it is stable, metastable or unstable, when interacting with the surroundings. Computational thermodynamics enables quantitative calculations of thermodynamic properties as a function of both external conditions and internal configurations, in terms of first and second derivatives of energy with respect to either potentials or molar quantities. In this presentation, the author’s experience on thermodynamics and computational thermodynamics will be discussed along with their applications, particularly the calculations of thermodynamic properties at finite temperatures and diffusion coefficients using density functional theory, the usefulness of Maxwell relations among the second derivatives in predicting critical phenomenon, and materials design. The significance of second derivatives with respect to one molar quantity and one potential will also be examined. Finally, author’s perspectives on challenges and opportunities in computational thermodynamics will be presented. |

**Proceedings Inclusion?** |
Planned: Supplemental Proceedings volume |