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Bulk and Thin Film Synthesis of Compositionally Variant Entropy-stabilized Oxides
Published on: May 29, 2018
Thermodynamic stability limits of simple monoatomic materials.
Leighanne C Gallington1, Angelo Bongiorno
1School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400, USA.
The Journal of Chemical Physics
|May 13, 2010
Summary
This study reveals that superheated crystals remain thermodynamically stable due to configurational entropy. Superheating and supercooling limits occur at states of equal entropy and enthalpy.
Area of Science:
- Thermodynamics
- Computational Materials Science
- Solid-State Physics
Background:
- Understanding the thermodynamic stability of superheated solids is crucial for materials science.
- Investigating phase transitions requires accurate derivation of thermodynamic state functions.
Purpose of the Study:
- To computationally investigate the thermodynamic stability of superheated crystals.
- To determine the mechanisms behind the instability of superheated solid phases.
Main Methods:
- Utilized molecular dynamics simulations to generate caloric curves for solid and liquid phases.
- Analyzed molecular dynamics trajectories to understand phase transition mechanisms.
- Derived thermodynamic state functions and phase transition parameters.
Main Results:
- Caloric curves were used to determine regions of thermodynamic stability for liquid and solid phases.
- Configurational entropy in simple solids was found to be non-zero, allowing excitations without lattice disruption.
- Superheating and supercooling limits were identified as states with equal entropy and enthalpy.
Conclusions:
- Configurational entropy plays a key role in the thermodynamic stability of superheated crystalline solids.
- The study provides insights into the fundamental mechanisms governing superheating and supercooling phenomena.
- Identified specific thermodynamic conditions (equal entropy and enthalpy) at phase transition limits.
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