BARC/PUB/2012/0887

 
 

A comparison of quotidian equation of state of aluminium with ab-initio calculations

 
     
 
Author(s)

Mishra, V.; Sijoy, C. D.; Pahari, P.; Chaturvedi, S.
(CAD-V)

Source

Journal of Physics-Conference Series, 2012. Vol. 377 (1): pp. 012105

ABSTRACT

We present results of theoretical calculation of the equation of state of Al covering several orders of magnitude of density and temperature. The data is generated using a QEOS model. The QEOS data have been used to calculate U sU p and P − V hugoniots. The calculated hugoniots show good agreement with the experimental hugoniots. The cold curve generated by QEOS model has been compared with FP-LAPW results for compressed states and good agreement has been found. The QEOS data has also been compared with AIMD simulation results for expanded states – agreement is not good. These comparisons confirm that QEOS results are accurate for compressed states and less accurate for low temperature expanded states of Al.

 
 
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