3 papers
cond-mat.dis-nn2025
The total energy approach for calculating the specific heat of liquids and glasses
K. Shirai
The recent development of the calculation of specific heat () of liquids and glasses by first-principles molecular dynamics (MD) simulations is reviewed. Liquid and glass states…
cond-mat.mtrl-sci2024
Overestimation of melting temperatures calculated by first-principles molecular dynamics simulations
Koun Shirai, Hiroyoshi Momida, Kazunori Sato +1
Although the melting temperature, , of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of…
cond-mat.dis-nn2024
First-principles calculation of the entropy of liquids with a case study on sodium
Koun Shirai, Hiroyoshi Momida, Kazunori Sato +1
Despite increasing demands for the thermodynamic data of liquids in a wide range of science and engineering fields, there is a still a considerable lack of reliable data over a wid…