Molecular dynamics simulation of vacancy and void effects on strain-induced martensitic transformations in Fe-50 at.% Ni model concentrated solid solution alloy

2022 ◽  
Vol 209 ◽  
pp. 114394
Author(s):  
Chao Yang ◽  
Yash Pachaury ◽  
Anter El-Azab ◽  
Janelle Wharry
Keyword(s):  
Molecular Dynamics ◽  
Solid Solution ◽  
Molecular Dynamics Simulation ◽  
Martensitic Transformations ◽  
Dynamics Simulation ◽  
Solid Solution Alloy

Structural transition and glass-forming ability of the Ni–Hf system studied by molecular dynamics simulation

2004 ◽  
Vol 19 (12) ◽  
pp. 3547-3555 ◽  
Author(s):  
J.H. Li ◽  
L.T. Kong ◽  
B.X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Solid Solution ◽  
Molecular Dynamics Simulation ◽  
Solid Solutions ◽  
Dynamic Properties ◽  
Glass Forming Ability ◽  
Dynamics Simulation ◽  
Face Centered Cubic ◽  
Glass Forming ◽  
Face Centered

A tight-binding Ni–Hf potential is constructed by fitting some of the ground-state properties, such as the cohesive energy, lattice constants, and the elastic constants of some Ni–Hf alloys. The constructed potential is verified to be realistic by reproducing some static and dynamic properties of the system, such as the melting points and thermal expansion coefficients for the pure Ni and Hf as well as some of the equilibrium compounds, through molecular dynamics simulation. Applying the constructed potential, molecular dynamics simulations are performed to compare the relative stability of the face-centered-cubic (fcc)/hexagonal close-packed (hcp) solid solutions to their disordered counterparts as a function of solute concentration. It is found that the solid solutions become unstable and transform into the disordered states spontaneously, when the solute concentrations exceed the two critical solid solubilities, i.e., 25 at.% Ni for hcp Hf-rich solid solution and 18 at.% Hf for fcc Ni-based solid solution, respectively. This allows us to determine that the glass-forming ability/range of the Ni–Hf system is within 25–82 at.% Ni. Interestingly, simulations also reveal for the first time, that two mixed regions exist in which an amorphous phase coexists with a crystalline phase, and at about 18 at.% Ni, the hcp lattice turns into a new metastable phase identified to be face-centered orthorhombic structure.

scholarly journals Molecular dynamics simulation of the effect of dislocations on the martensitic transformations in a two-dimensional model

2017 ◽  
Vol 7 (4) ◽  
pp. 442-446 ◽  
Author(s):  
S. V. Dmitriev ◽  
M. P. Kashchenko ◽  
J. A. Baimova ◽  
R. I. Babicheva ◽  
D. V. Gunderov ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Martensitic Transformations ◽  
Dynamics Simulation ◽  
Two Dimensional ◽  
Dimensional Model ◽  
Two Dimensional Model
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