Title :
Exploring the High Pressure Phase Diagrams of Light Elements Using Large Scale Ab-initio Molecular Dynamics Simulations
Author :
Tamblyn, Isaac ; Bonev, Stanimir A.
Author_Institution :
Dept. of Phys., Dalhousie Univ., Halifax, NS
Abstract :
First principles molecular dynamics simulations allow us to model the highly complex and non-intuitive properties that matter exhibits when it is subject to extreme pressure and temperature conditions.
Keywords :
ab initio calculations; high-pressure effects; hydrogen; liquid theory; lithium; molecular dynamics method; phase diagrams; solid-liquid transformations; solid-state phase transformations; H; Li; ab-initio molecular dynamics simulations; first principle calculation; high pressure phase diagrams; liquid hydrogen; lithium; nonintuitive properties; solid-liquid transitions; solid-solid transitions; Computational modeling; Computer simulation; High performance computing; Hydrogen; Large-scale systems; Liquids; Physics; Scientific computing; Temperature; Thermodynamics; ab initio molecular dynamics; high pressure; hydrogen; lithium;
Conference_Titel :
High Performance Computing Systems and Applications, 2008. HPCS 2008. 22nd International Symposium on
Conference_Location :
Quebec City, Que.
Print_ISBN :
978-0-7695-3250-9
DOI :
10.1109/HPCS.2008.26
