Electronic properties of liquid Hg-Pb alloys : Ab-initio molecular dynamics study

Title : Electronic properties of liquid Hg-Pb alloys : Ab-initio molecular dynamics study

Abstract:

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-Pb alloys.The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid HgPb alloys ( Hg10Pb90 ,Hg30Pb70 ,Hg50Pb50 ,Hg70Pb30, and Hg90Pb10) at 600 K are considered. The calculated results for liquid Hg ( l-Hg) and lead (l-Pb) are also drawn. The results obtained from electronic properties namely total density of state and partial density of states help to find the local arrangement of Hg and Pb atoms and the presence of liquid state in the considered five alloys.

Biography:

Nalini Sharma is a talented and passionate Physics educator specializing in Computational Condensed Matter Physics. A Ph.D. graduate from HPU Shimla, India. Her research focuses on pseudopotentials and first principles investigations of the static, dynamic, and electronic properties of binary liquid amalgam alloys. With more than eight years of academic experience, author is proficient in the SIESTA simulation package based on density functional theory (DFT), along with Python, MATLAB, and FORTRAN. Her work reflects a deep commitment to scientific inquiry, computational modeling, and high-quality teaching.