Size effect on melting temperatures of alumina nanocrystals: Molecular dynamics simulations and thermodynamic modeling

2018 ◽  
Vol 145 ◽  
pp. 140-153 ◽  
Author(s):  
Nikhil Joshi ◽  
Nilkumar Mathur ◽  
Tejas Mane ◽  
Dilip Sundaram
Keyword(s):  
Molecular Dynamics ◽  
Size Effect ◽  
Molecular Dynamics Simulations ◽  
Thermodynamic Modeling ◽  
Melting Temperatures ◽  
Dynamics Simulations

Melting at Mg/Al interface in Mg-Al-Mg nanolayer by molecular dynamics simulations

2021 ◽  
Author(s):  
Xue-Qi Lv ◽  
Xiong-Ying Li
Keyword(s):  
Molecular Dynamics ◽  
Heat Capacity ◽  
Distribution Function ◽  
Potential Energy ◽  
Density Distribution ◽  
Molecular Dynamics Simulations ◽  
Regional Research ◽  
Melting Temperatures ◽  
Essential Step ◽  
Dynamics Simulations

Abstract The melting at the magnesium/aluminum (Mg/Al) interface is an essential step during the fabrications of Mg-Al structural materials and biomaterials. We carried out molecular dynamics simulations on the melting at the Mg/Al interface in a Mg-Al-Mg nanolayer via analyzing the changes of average atomic potential energy, Lindemann index, heat capacity, atomic density distribution and radial distribution function with temperature. The melting temperatures (T m) of the nanolayer and the slabs near the interface are significantly sensitive to the heating rate (v h) over the range of v h≤4.0 K/ps. The distance (d) range in which the interface affects the melting of the slabs is predicted to be (-98.2, 89.9) Å at v h→0, if the interface is put at d=0 and Mg (Al) is located at the left (right) side of the interface. The (T m) of the Mg (Al) slab just near the interface (e.g., d=4.0 Å) is predicted to be 926.8 K (926.6 K) at v h→0, with 36.9 K (37.1 K) below 963.7 K for the nanolayer. These results highlight the importance of regional research on the melting at an interface in the nanolayers consisting of two different metals.

Molecular Dynamics Simulations for Melting Temperatures of SrF2and BaF2

2009 ◽  
Vol 22 (3) ◽  
pp. 310-314 ◽  
Author(s):  
Xiao-yu Huang ◽  
Xin-lu Cheng ◽  
Chao-lei Fan ◽  
Qiong Chen ◽  
Xiao-li Yuan
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Melting Temperatures ◽  
Dynamics Simulations

Size effect in the melting and freezing behaviors of Al/Ti core-shell nanoparticles using molecular dynamics simulations

2016 ◽  
Vol 25 (3) ◽  
pp. 036102 ◽  
Author(s):  
Jin-Ping Zhang ◽  
Yang-Yang Zhang ◽  
Er-Ping Wang ◽  
Cui-Ming Tang ◽  
Xin-Lu Cheng ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Size Effect ◽  
Molecular Dynamics Simulations ◽  
Core Shell ◽  
Shell Nanoparticles ◽  
Dynamics Simulations ◽  
Core Shell Nanoparticles

Molecular dynamics simulations and thermodynamic modeling of NaCl–KCl–ZnCl2 ternary system

Calphad ◽  
2014 ◽  
Vol 46 ◽  
pp. 176-183 ◽  
Author(s):  
Venkateswara Rao Manga ◽  
Stefan Bringuier ◽  
Joshua Paul ◽  
Saivenkataraman Jayaraman ◽  
Pierre Lucas ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ternary System ◽  
Molecular Dynamics Simulations ◽  
Thermodynamic Modeling ◽  
Dynamics Simulations
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