title: Solid-liquid coexistence in small systems: A statistical method to calculate melting temperatures.
abstract: We propose an efficient and accurate scheme to calculate the melting point (MP) of materials. This method is based on the statistical analysis of small-size coexistence molecular dynamics simulations. It eliminates the risk of metastable superheated solid in the fast-heating method, while also significantly reducing the computer cost relative to the traditional large-scale coexistence method. Using empirical potentials, we validate the method and systematically study the finite-size effect on the calculated MPs. The method converges to the exact result in the limit of large system size. An accuracy within 100 K in MP is usually achieved when simulation contains more than 100 atoms. Density functional theory examples of tantalum, high-pressure sodium, and ionic material NaCl are shown to demonstrate the accuracy and flexibility of the method in its practical applications. The method serves as a promising approach for large-scale automated material screening in which the MP is a design criterion.
authors.affiliation: Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.
authors.forename: Qi-Jun
authors.initials: QJ
authors.lastname: Hong
authors.forename: Axel
authors.initials: A
authors.lastname: van de Walle