To study thermodynamic properties of materials, lattice model simulation such as lattice Monte Carlo (MC) simulation is one of the simple and fast method. One advantage of the method is that it can treat larger systems both in time scale and in spatial size compared with atomic-scale molecular dynamics (MD) simulations so that it can treat thermodynamic equilibrium or diffusion phase transition phenomena. However, it has limitation in the description of disordered or liquid phases because displacement of atoms from regular lattice points that may be important at high temperatures could not be considered. That is, lattice models neglect the vibration entropy as well as the elastic energy. The shortcomings lead to overestimation of the phase transition temperatures and underestimation of the width of single-phase fields.
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Sahara, R., Mizuseki, H., Ohno, K., Kawazoe, Y. (2008). Thermodynamic Properties of Materials Using Lattice-Gas Models with Renormalized Potentials. In: Ohno, K., Tanaka, M., Takeda, J., Kawazoe, Y. (eds) Nano- and Micromaterials. Advances in Materials Research, vol 9. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-74557-0_11
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