Pressure dependence of thermodynamic interaction parameters for binary solid solution phases: An atomistic simulation study

Calphad ◽  
2021 ◽  
Vol 75 ◽  
pp. 102342
Author(s):  
Sang-Ho Oh ◽  
Xiao-Gang Lu ◽  
Qing Chen ◽  
Byeong-Joo Lee
Keyword(s):  
Solid Solution ◽  
Simulation Study ◽  
Pressure Dependence ◽  
Atomistic Simulation ◽  
Interaction Parameters ◽  
Binary Solid Solution ◽  
Thermodynamic Interaction

Computational design of V-CoCrFeMnNi high-entropy alloys: An atomistic simulation study

Calphad ◽  
2021 ◽  
Vol 74 ◽  
pp. 102317
Author(s):  
Won-Mi Choi ◽  
Jin-Soo Kim ◽  
Won-Seok Ko ◽  
Dong Geun Kim ◽  
Yong Hee Jo ◽  
...  
Keyword(s):  
Simulation Study ◽  
Atomistic Simulation ◽  
Computational Design ◽  
High Entropy Alloys ◽  
High Entropy

Thermal stability of silicon nanowires: atomistic simulation study

2009 ◽  
Vol 18 (7) ◽  
pp. 2920-2924 ◽  
Author(s):  
Liu Wen-Liang ◽  
Zhang Kai-Wang ◽  
Zhong Jian-Xin
Keyword(s):  
Thermal Stability ◽  
Simulation Study ◽  
Silicon Nanowires ◽  
Atomistic Simulation ◽  
Thermal Stability Of

scholarly journals Comparison of the Solid Solution Properties of Mg-RE (Gd, Dy, Y) Alloys with Atomistic Simulation

2008 ◽  
Vol 2008 ◽  
pp. 1-4 ◽  
Author(s):  
Yurong Wu ◽  
Wangyu Hu
Keyword(s):  
Solid Solution ◽  
Bulk Modulus ◽  
Solid Solubility ◽  
Atomistic Simulation ◽  
Molecular Dynamic Simulations ◽  
Solution Properties ◽  
Dynamic Simulations ◽  
Axis Ratio ◽  
Lattice Constants ◽  
Solution Mechanism

Molecular dynamic simulations have been performed to study the solid solution mechanism of Mg100-xREx (RE=Gd,Dy,Y, x=0.5,1,2,3,4  at.%). The obtained results reveal that the additions of Gd, Dy and Y increase the lattice constants of Mg-RE alloys. Also the axis ratio c/a remains unchanged with increase in temperature, restraining the occurrence of nonbasal slip and twinning. Furthermore, it is confirmed that bulk modulus of Mg alloys can be increased remarkably by adding the Gd, Dy, Y, especially Gd, because the solid solubility of Gd in Mg decrease sharply with temperature in comparison with Dy and Y. Consequently, the addition of the RE can enhance the strength of Mg-based alloys, which is in agreement with the experimental results.

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