Thermodynamics of mixing in the ternary rhombohedral carbonate solid solution, , from atomistic simulations

Calphad ◽  
2010 ◽  
Vol 34 (1) ◽  
pp. 113-119 ◽  
Author(s):  
V.L. Vinograd ◽  
N. Paulsen ◽  
B. Winkler ◽  
A. van de Walle
Keyword(s):  
Solid Solution ◽  
Atomistic Simulations ◽  
Thermodynamics Of Mixing

Thermodynamics of mixing in an isostructural solid solution: Simulation methodologies and application to the rutile-cassiterite system

2016 ◽  
Vol 101 (5) ◽  
pp. 1197-1206 ◽  
Author(s):  
Xin Liu ◽  
Victor L. Vinograd ◽  
Xiancai Lu ◽  
Egor V. Leonenko ◽  
Nikolay N. Eremin ◽  
...  
Keyword(s):  
Solid Solution ◽  
Thermodynamics Of Mixing

scholarly journals Atomistic simulations of nanocrystalline U 0.5 Th 0.5 O 2 solid solution under uniaxial tension

2017 ◽  
Vol 49 (8) ◽  
pp. 1733-1739 ◽  
Author(s):  
Hongxing Xiao ◽  
Xiaomin Wang ◽  
Chongsheng Long ◽  
Xiaofeng Tian ◽  
Hui Wang
Keyword(s):  
Solid Solution ◽  
Uniaxial Tension ◽  
Atomistic Simulations

Simulations of Defect and Diffusion Properties in The Interstitial CU-C Solid Solutions

1998 ◽  
Vol 527 ◽  
Author(s):  
D.E. Ellis ◽  
K.C. Mundim ◽  
D. Fuks ◽  
S. Dorfman ◽  
A. Berner
Keyword(s):  
Solid Solution ◽  
Simulated Annealing ◽  
Charge Transfer ◽  
Density Functional ◽  
Functional Results ◽  
Atomistic Simulations ◽  
Cluster Density ◽  
A Charge ◽  
And Diffusion ◽  
Diffusion Properties

ABSTRACTHRSEM analyses of copper/graphite interfaces are presented, showing a narrow solid solution zone. Atomistic simulations in the framework of the Generalized Simulated Annealing approach lead to very reasonable relaxed geometries around carbon interstitials and vacancy complexes of a Cu host, and for a Cu/graphite interface. Embedded Cluster Density Functional results indicate a charge transfer of ~1 e to carbon, mostly from the first neighbor shell, in all relaxed environments studied.

Thermodynamics of mixing and ordering in the diopside–jadeite system: II. A polynomial fit to the CVM results

2002 ◽  
Vol 66 (4) ◽  
pp. 537-545 ◽  
Author(s):  
V. L. Vinograd
Keyword(s):  
Solid Solution ◽  
Free Energy ◽  
Short Range ◽  
Gaussian Functions ◽  
Equilibrium Computation ◽  
Polynomial Fit ◽  
Short Range Ordering ◽  
Thermodynamics Of Mixing ◽  
Long Range Ordering ◽  
The Relationship

AbstractIn Part I (Vinograd, 2002) the relationship between temperature, composition and free energy of the diopside–jadeite solid solution was described using a CVM model. Here the same relationship is described using a combination of Redlich-Kister (RK) polynomials and Gaussian functions. The use of the Gaussians permits an accurate description of the free energy dip centred at Jd50, which is caused by the long-range ordering, while the effect of the short-range ordering can be easily modelled using the RK polynomial The simplified RK-Gaussian description is extended to the three-component diopside–jadeite–hedenbergite solid solution. The polynomial description permits an easy incorporation of the derived activity-composition relations into phase-equilibrium computation software.

Atomistic simulations of solid solution strengthening in Ni-based superalloy

2013 ◽  
Vol 68 ◽  
pp. 132-137 ◽  
Author(s):  
Xingming Zhang ◽  
Huiqiu Deng ◽  
Shifang Xiao ◽  
Xiaofan Li ◽  
Wangyu Hu
Keyword(s):  
Solid Solution ◽  
Atomistic Simulations ◽  
Solid Solution Strengthening ◽  
Solution Strengthening
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