Molecular dynamics simulations of the melting curve of tantalum under pressure

2008 ◽  
Vol 77 (2) ◽  
Author(s):  
Zhong-Li Liu ◽  
Ling-Cang Cai ◽  
Xiang-Rong Chen ◽  
Fu-Qian Jing
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Curve ◽  
Dynamics Simulations

Calculation of Melting Curve of Aluminum under Pressure through Molecular Dynamics Simulations

2011 ◽  
Vol 421 ◽  
pp. 151-155
Author(s):  
Jin Xi Li ◽  
Zhi Qiang Han
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Curve ◽  
Melting Process ◽  
Phase Method ◽  
Experiment Data ◽  
Two Phase ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Good Agreement

The melting curve is an important thermodynamic property in studies of solid-liquid phase transitions. It can be calculated via molecular dynamics simulations. We simulated the melting process of pure Al with three methods, the heat-until-it-melts (HUM) method, the two-phase method and the hysteresis method. The results calculated via HUM method is approximately 20% higher than experiment data while the results calculated via two-phase method and hysteresis method are in good agreement with experiment data.

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