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

Abstract

Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg{sub 10}In{sub 90}, Hg{sub 30}In{sub 70,.} Hg{sub 50}In{sub 50}, Hg{sub 70}In{sub 30}, and Hg{sub 90}Pb{sub 10}) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. 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 In atoms and the presence of liquid state in the considered five alloys.

Authors:
;  [1];  [2]
  1. Department of Physics, Himachal Pradesh University, Shimla-1771005 (India)
  2. Department Of Physics, Govt. College Solan, Himachal Pradesh-173212 (India)
Publication Date:
OSTI Identifier:
22608650
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1731; Journal Issue: 1; Conference: DAE solid state physics symposium 2015, Uttar Pradesh (India), 21-25 Dec 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ATOMS; BINARY ALLOY SYSTEMS; DENSITY OF STATES; ELECTRONIC STRUCTURE; INDIUM ALLOYS; INTERACTIONS; INTERATOMIC FORCES; LIQUIDS; MERCURY ALLOYS; MOLECULAR DYNAMICS METHOD; SIMULATION; TEMPERATURE RANGE 0273-0400 K

Citation Formats

Sharma, Nalini, E-mail: nalini-2808@yahoo.co.in, Ahluwalia, P. K., and Thakur, Anil. Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study. United States: N. p., 2016. Web. doi:10.1063/1.4947869.
Sharma, Nalini, E-mail: nalini-2808@yahoo.co.in, Ahluwalia, P. K., & Thakur, Anil. Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study. United States. doi:10.1063/1.4947869.
Sharma, Nalini, E-mail: nalini-2808@yahoo.co.in, Ahluwalia, P. K., and Thakur, Anil. Mon . "Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study". United States. doi:10.1063/1.4947869.
@article{osti_22608650,
title = {Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study},
author = {Sharma, Nalini, E-mail: nalini-2808@yahoo.co.in and Ahluwalia, P. K. and Thakur, Anil},
abstractNote = {Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg{sub 10}In{sub 90}, Hg{sub 30}In{sub 70,.} Hg{sub 50}In{sub 50}, Hg{sub 70}In{sub 30}, and Hg{sub 90}Pb{sub 10}) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. 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 In atoms and the presence of liquid state in the considered five alloys.},
doi = {10.1063/1.4947869},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1731,
place = {United States},
year = {Mon May 23 00:00:00 EDT 2016},
month = {Mon May 23 00:00:00 EDT 2016}
}