Extension of Configurational Polyhedra to Finite Temperature Property

Koretaka Yuge, Kazuya Kojima, Kazuhito Takeuchi, Tetsuya Taikei
2016 Transactions of the Materials Research Society of Japan  
Configurational polyhedora (CP) are hyperpolyhedra on multidimensional configuration space, whose vertices correspond to upper or lower value of correlation functions for all possible atomic configuration on given lattice. In classical systems where physical property including internal energy and elastic modulus can be a linear map with respect to structures considered, it is known that atomic configuration having highest (or lowest) physical quantity should always locate on one of the vertices
more » ... at absolute zero temperature. The present study extend the idea of CP to finite-temperature property (especially, focusing on internal energy), and successfully provides demonstration of how temperature dependence of internal energy in equilibrium state for alloys can be characterized in terms of the spatial constraint on the system, and is interpreted in terms of the density of states for non-interacting system along specially selected coordination on configuration space.
doi:10.14723/tmrsj.41.363 fatcat:ypkg5mwft5cedf2ytygrrmk7la