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.

Size-Dependent Elasticity of Silicon Nanowires

2009 ◽  
Vol 60-61 ◽  
pp. 315-319 ◽  
Author(s):  
W.W. Zhang ◽  
Qing An Huang ◽  
H. Yu ◽  
L.B. Lu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Silicon Nanowires ◽  
First Principles ◽  
Si Nanowires ◽  
Size Dependent ◽  
Reconstructed Surfaces ◽  
Strain Relationship ◽  
Dynamics Simulations ◽  
Good Agreement

Molecular dynamics simulations are carried out to characterize the mechanical properties of [001] and [110] oriented silicon nanowires, with the thickness ranging from 1.05nm to 3.24 nm. The nanowires are taken to have ideal surfaces and (2×1) reconstructed surfaces, respectively. A series of simulations for square cross-section Si nanowires have been performed and Young’s modulus is calculated from energy–strain relationship. The results show that the elasticity of Si nanowires is strongly depended on size and surface reconstruction. Furthermore, the physical origin of above results is analyzed, consistent with the bond loss and saturation concept. The results obtained from the molecular dynamics simulations are in good agreement with the values of first-principles. The molecular dynamics simulations combine the accuracy and efficiency.

Thermal Conductivity of Amorphous and Crystalline SiO2 Nano-Films from Molecular Dynamics Simulations

2012 ◽  
Vol 501 ◽  
pp. 64-69 ◽  
Author(s):  
Yan He ◽  
Yuan Zheng Tang ◽  
Man Ding ◽  
Lian Xiang Ma
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Film Thickness ◽  
Molecular Dynamics Simulations ◽  
Grain Morphology ◽  
Nonequilibrium Molecular Dynamics ◽  
Calculated Temperature ◽  
Dynamics Simulations ◽  
Different Thickness ◽  
Good Agreement

Normal thermal conductivity of amorphous and crystalline SiO2nano-films is calculated by nonequilibrium molecular dynamics (NEMD) simulations in the temperature range from 100 to 700K and thicknesses from 2 to 6nm. The calculated temperature and thickness dependences of thermal conductivity are in good agreement with previous literatures. In the same thickness, higher thermal conductivity is obtained for crystalline SiO2nano-films. And more importantly, for amorphous SiO2nano-films, thickness can be any direction of x, y, z-axis without effect on the normal thermal conductivity, for crystalline SiO2nano-films, the different thickness directions obtain different thermal conductivity results. The different results of amorphous and crystalline SiO2nano-films simply show that film thickness and grain morphology will cause different effects on thermal conductivity.

Simulation of Dynamics of Solid-Liquid Transition

1995 ◽  
Vol 407 ◽  
Author(s):  
Y. Kogure ◽  
H. Masuyama ◽  
M. Doyama
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Nearest Neighbour ◽  
Neighbour Distance ◽  
Liquid Transition ◽  
Dynamics Simulations ◽  
Solid Liquid ◽  
Copper Crystals

ABSTRACTMolecular dynamics simulations on the solid-liquid transition of copper crystals have been performed. The configulation and the motion of atoms are monitored by RDF. It is seen that the height of the first peak in the RDF, which located at the nearest neighbour distance, decreased drastically as the temperature is increased.

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
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