23 citations · 94 across the 54 of their papers we have counts for
9 papers · 1 filter
Compositional asymmetry of disordered structure: Role of spatial constraint
Koretaka Yuge
When spatial constraint for the constituents (e.g., atom or particle) of system is once given, disordered structure for non-interacting system in equilibrium states is symmetric wi…
First-principles Study on Formation of LPSO Structures for Ternary Alloys Revisited from Short-range Order
Koretaka Yuge, Hisashi Miyazono, Ryohei Tanaka +2
We investigate the formation of long-period stacking ordered (LPSO) structure for Mg-Y-Zn ternary alloys based on the short-range order (SRO) tendency of energetically competitive…
First-Principles Study on Preferential Energetics of Mg-based Ternary Alloys Revisited by Short-Range Order in Disordered Phases
Ryohei Tanaka, Koretaka Yuge
To investigate the formation of Mg-based long-period stacking ordered (LPSO) structure, we systematically study the preference of the short-range order (SRO) in metastable disorder…
Accurate Prediction of Potential Energy Surface via Thermodynamically Equilibrium Structure
Koretaka Yuge
In order to predict the potential energy surface (PES) from measured structure in equilibrium state, one should typically perform trial-and-error statistical thermodynamic simulati…
Extension of Configurational Polyhedra to Finite Temperature Property
Koretaka Yuge, Kazuya Kojima, Kazuhito Takeuchi +1
Configurational polyhedora (CP) is a hyperpolyhedra on multidimensional configuration space, whose vertex (and edges) corresponds to upper or lower limit value of correlation funct…
A new Wang-Landau approach to obtain phase diagrams for multicomponent alloys
Kazuhito Takeuchi, Ryohei Tanaka, Koretaka Yuge
We develop an approach to apply Wang-Landau algorithm to multicomponent alloys in semi-grand-canonical ensemble. Although the Wang-Landau algorithm has great advantages over conven…
First-principles study on segregation of ternary additions for MoSi2/Mo5Si3 interface
Koretaka Yuge
We investigate segregation behavior of additive elements M (= Ni, Cr) at the C11b/D8m interface for MoSi2- Mo5Si3 alloys, based on first-principles calculation. We first find energ…
Graph Representation for Configurational Properties of Crystalline Solids
Koretaka Yuge
We propose representation of configurational physical quantities and microscopic structures for multicomponent system on lattice, by extending a concept of generalized Ising model…
Grand Projection State: A Single Microscopic State to Determine Free Energy
Tetsuya Taikei, Tetsuya Kishimoto, Kazuhito Takeuchi +1
Recently, we clarify connection of spatial constraint and equilibrium macroscopic properties in disordered states of classical system under the fixed composition; namely few specia…