Aluminum Hugoniot from model calculations including semicore electrons based on density functional theory

• Published in: Current applied physics Vol. 26; pp. 78 - 82
• Main Authors: Jeong, Inki, Hahn, Sang June, Yoon, Young-Gui
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.06.2021; 한국물리학회
• Subjects: Aluminum; Density functional thoery; Hugoniot; Molecular dynamics; 물리학; Molecular dynamics; Aluminum; Hugoniot; Density functional thoery
• ISSN: 1567-1739; 1878-1675
• DOI: 10.1016/j.cap.2021.03.006

We present a method to obtain Hugoniot from model calculations based on density functional theory, and apply the method to aluminum Hugoniot. Technological advances have extended the experimental research of high energy density physics, and call for quantitative theoretical analysis. However, direct computation of Hugoniot from density functional theory is very difficult. We propose two step calculations of Hugoniot from density functional theory. The first step is molecular dynamics simulations with an ambient temperature for electrons. The second step is total energy calculations of a crystal with desired high temperatures for electrons and with the ambient temperature for electrons. We treated the semicore 2s and 2p electrons of aluminum as valence electrons only for the total energy calculations of the aluminum crystal. The aluminum Hugoniot from our model calculations is in excellent agreement with available experimental data and the previous density functional theory calculations in the literature. •Application of the density functional theory to determine the Hugoniot theoretically.•A model employing both molecular dynamics simulations and total energy calculations.•Including the semicore 2s and 2p electrons of aluminum for total energy calculations.•Excellent agreement between the aluminum Hugoniot from our model with experiments.