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Title: Exploring the free energy surface using ab initio molecular dynamics

Abstract

Efficient exploration of the configuration space and identification of metastable structures are challenging from both computational as well as algorithmic perspectives. Here, we extend the recently proposed orderparameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. The sampling method is applied to explore the relevant parts of the configuration space in prototypical materials SiO2 and Ti to identify the different metastable structures corresponding to different phases in these materials. In addition, we use the string method in collective variables to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hcp to fcc phase transition in Ti.

Authors:
 [1];  [1];  [1]
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  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Research Org.:
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
OSTI Identifier:
1262186
Alternate Identifier(s):
OSTI ID: 1249678
Report Number(s):
LLNL-JRNL-674389
Journal ID: ISSN 0021-9606; JCPSA6
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 144; Journal Issue: 16; Journal ID: ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; Lagrangian mechanics; Free energy; Melting; Molecular dynamics

Citation Formats

Samanta, Amit, Morales, Miguel A., and Schwegler, Eric. Exploring the free energy surface using ab initio molecular dynamics. United States: N. p., 2016. Web. doi:10.1063/1.4945653.
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Samanta, Amit, Morales, Miguel A., & Schwegler, Eric. Exploring the free energy surface using ab initio molecular dynamics. United States. https://doi.org/10.1063/1.4945653
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Samanta, Amit, Morales, Miguel A., and Schwegler, Eric. Fri . "Exploring the free energy surface using ab initio molecular dynamics". United States. https://doi.org/10.1063/1.4945653. https://www.osti.gov/servlets/purl/1262186.
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@article{osti_1262186,
title = {Exploring the free energy surface using ab initio molecular dynamics},
author = {Samanta, Amit and Morales, Miguel A. and Schwegler, Eric},
abstractNote = {Efficient exploration of the configuration space and identification of metastable structures are challenging from both computational as well as algorithmic perspectives. Here, we extend the recently proposed orderparameter aided temperature accelerated sampling schemes to efficiently and systematically explore free energy surfaces, and search for metastable states and reaction pathways within the framework of density functional theory based molecular dynamics. The sampling method is applied to explore the relevant parts of the configuration space in prototypical materials SiO2 and Ti to identify the different metastable structures corresponding to different phases in these materials. In addition, we use the string method in collective variables to study the melting pathways in the high pressure cotunnite phase of SiO2 and the hcp to fcc phase transition in Ti.},
doi = {10.1063/1.4945653},
journal = {Journal of Chemical Physics},
number = 16,
volume = 144,
place = {United States},
year = {Fri Apr 22 00:00:00 EDT 2016},
month = {Fri Apr 22 00:00:00 EDT 2016}
}
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https://doi.org/10.1063/1.4945653
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