Structure of liquid metals by ab initio molecular-dynamics simulations

Area of Science:

• Condensed matter physics
• Computational materials science
• Physical chemistry

Background:

• The study of liquid metals has seen significant advancements over the last three decades.
• Understanding the interplay between electronic states and atomic structure in liquid metals remains a key challenge.

Purpose of the Study:

• To summarize the progress in liquid metal research from a personal perspective.
• To highlight the capability of ab initio molecular-dynamics (MD) simulations in simultaneously determining electronic states and structure.
• To elucidate the characteristic features of microscopic atomic structure and bonding states in real space.

Main Methods:

• Utilizing ab initio molecular-dynamics (MD) simulations.
• Analyzing electronic states and atomic structure concurrently.
• Investigating liquid phosphorus, liquid tellurium, and liquid carbon under high pressures.

Main Results:

• Demonstrated the ability of ab initio MD to provide simultaneous information on electronic states and atomic structure.
• Obtained insights into the microscopic atomic structure and bonding characteristics of the studied liquid metals.
• Presented specific simulation results for liquid phosphorus, tellurium, and carbon at high pressures.

Conclusions:

• Ab initio MD simulations are powerful tools for understanding the complex behavior of liquid metals.
• Simultaneous analysis of electronic and structural properties is crucial for characterizing liquid metals.
• The methodology provides a deeper understanding of atomic and bonding states in real space for these materials.