19 papers
Efficient, Systematic Estimation of Alloy Free Energy from Special Microscopic States
Ryogo Miyake, Subaru Sugie, Koretaka Yuge
For classical discrete systems under constant composition typically refferred to substitutional alloys, we propose calculation method of Helmholtz free energy based on a set of spe…
Tropical Limit for Configurational Geometry in Discrete Thermodynamic Systems
Koretaka Yuge, Shouno Ohta
For classical discrete systems with constant composition (typically referred to substitutional alloys) under thermodynamically equilibrium state, macroscopic structure should in pr…
Universal Characterization of Hierarchical Ordering Tendency in High-Entropy Alloys from Configurational Geometry
Koretaka Yuge
Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined wit…
Optimal Selection of Structural Degree of Freedoms for Spceial Microscopic States to Characterize Disordered Structures
Koretaka Yuge, Shouno Ohta
For classical discrete systems under constant composition, statistical mechanics tells us that a set of microscopic state dominantly contributing to thermodynamically equilibrium s…
Configurational Geometry Bridges Equilibrium Structure Information from a Single to Multiple Compositions
Shouno Ohta, Ryogo Miyake, Koretaka Yuge
For classical discrete systems under constant composition, a set of microscopic state dominantly contributing to thermodynamically equilibrium structure should depend on temperatur…
Modified Representation of Canonical Average by Special Microscopic States for Classical Discrete Systems
Koretaka Yuge, Shouno Ohta, Ryogo Miyake
For substitutional crystalline solids typically referred to classical discrete system under constant composition, macroscopic structure in thermodynamically equilibrium state can b…