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Title: Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics

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. Five liquid Hg-In mixtures (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}In{sub 10}) at 299K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and (l-In). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered alloys.

Authors:
;  [1];  [2]
  1. Department of Physics, Himachal Pradesh University, Shimla(HP)-171005 (India)
  2. Department of Physics, Govt. P. G. College Solan (HP)-173212 (India)
Publication Date:
OSTI Identifier:
22391774
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1661; Journal Issue: 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPARATIVE EVALUATIONS; COMPUTERIZED SIMULATION; INDIUM ALLOYS; LIQUIDS; MERCURY ALLOYS; MIXTURES; MOLECULAR DYNAMICS METHOD; PHASE DIAGRAMS; POTENTIALS; SPATIAL DISTRIBUTION; STRUCTURE FACTORS

Citation Formats

Sharma, Nalini, Ahluwalia, P. K., and Thakur, Anil. Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics. United States: N. p., 2015. Web. doi:10.1063/1.4915464.
Sharma, Nalini, Ahluwalia, P. K., & Thakur, Anil. Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics. United States. doi:10.1063/1.4915464.
Sharma, Nalini, Ahluwalia, P. K., and Thakur, Anil. Fri . "Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics". United States. doi:10.1063/1.4915464.
@article{osti_22391774,
title = {Study of atomic structure of liquid Hg-In alloys using ab-initio molecular dynamics},
author = {Sharma, Nalini 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. Five liquid Hg-In mixtures (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}In{sub 10}) at 299K are considered. The radial distribution function g(r) and structure factor S(q) of considered alloys are compared with respective experimental results for liquid Hg (l-Hg) and (l-In). The radial distribution function g(r) shows the presence of short range order in the systems considered. Smooth curves of Bhatia-Thornton partial structure factors factor shows the presence of liquid state in the considered alloys.},
doi = {10.1063/1.4915464},
journal = {AIP Conference Proceedings},
number = 1,
volume = 1661,
place = {United States},
year = {Fri May 15 00:00:00 EDT 2015},
month = {Fri May 15 00:00:00 EDT 2015}
}