Glass Forming Region of Cu−Ti−Hf Ternary Metal System Derived from then-Body Potential through Molecular Dynamics Simulation

2010 ◽  
Vol 114 (29) ◽  
pp. 9540-9545 ◽  
Author(s):  
S.H. Liang ◽  
Y. Dai ◽  
J.H. Li ◽  
B.X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Metal System ◽  
Glass Forming ◽  
Ternary Metal ◽  
Body Potential

Glass-forming region of the Ni–Nb–Ta ternary metal system determined directly from n-body potential through molecular dynamics simulations

2009 ◽  
Vol 24 (5) ◽  
pp. 1815-1819 ◽  
Author(s):  
Y. Dai ◽  
J.H. Li ◽  
X.L. Che ◽  
B.X. Liu
Keyword(s):  
Molecular Dynamics ◽  
Solid Solution ◽  
Molecular Dynamics Simulations ◽  
Crystalline Solid ◽  
Metal System ◽  
Glass Forming ◽  
Solution Models ◽  
Ternary Metal ◽  
Dynamics Simulations ◽  
Body Potential

An n-body Ni–Nb–Ta potential is constructed to conduct molecular dynamics simulations using 129 solid solution models with various compositions. Comparing the relative stability of solid solutions versus their disordered counterparts, simulations determine two critical solid-solubility lines, which define a region in the composition triangle. If an alloy is located inside the defined region, a disordered state is energetically favored; if it is located outside, a crystalline solid solution is preserved. The region is therefore named as the metallic glass-forming region.

Study of the relaxational and vibrational dynamics of bioprotectant glass-forming mixtures by neutron scattering and molecular dynamics simulation

2010 ◽  
Vol 132 (18) ◽  
pp. 184512 ◽  
Author(s):  
S. Magazù ◽  
F. Migliardo ◽  
F. Affouard ◽  
M. Descamps ◽  
M. T. F. Telling
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Dynamics Simulation ◽  
Vibrational Dynamics ◽  
Glass Forming

Predicting the Glass-Forming-Ability of Alloys by Molecular Dynamics Simulation: A Working Example of Ti–Co Bulk Metallic Glasses

2009 ◽  
Vol 48 (6) ◽  
pp. 061301 ◽  
Author(s):  
Su-Wen Kao ◽  
Ke-Chin Yang ◽  
Shuo-Hong Wang ◽  
Chi-Chuan Hwang ◽  
Pee-Yew Lee ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Metallic Glasses ◽  
Bulk Metallic Glasses ◽  
Glass Forming Ability ◽  
Dynamics Simulation ◽  
Glass Forming

Hydrogen motions and the α-relaxation in glass-forming polymers: Molecular dynamics simulation and quasi-elastic neutron scattering results

Pramana ◽  
2004 ◽  
Vol 63 (1) ◽  
pp. 25-32 ◽  
Author(s):  
J. Colmenero ◽  
A. Arbe ◽  
F. Alvarez ◽  
A. Narros ◽  
D. Richter ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Neutron Scattering ◽  
Dynamics Simulation ◽  
Elastic Neutron ◽  
Glass Forming ◽  
Elastic Neutron Scattering

Molecular dynamics simulation of CuI using a three-body potential

2000 ◽  
Vol 12 (28) ◽  
pp. 6173-6182 ◽  
Author(s):  
W Sekkal ◽  
A Zaoui ◽  
A Laref ◽  
M Certier ◽  
H Aourag
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Three Body ◽  
Body Potential

scholarly journals An atomistic study of the structural changes in a Zr–Cu–Ni–Al glass-forming liquid on vitrification monitored in-situ by X-ray diffraction and molecular dynamics simulation

2020 ◽  
Vol 122 ◽  
pp. 106795
Author(s):  
D.V. Louzguine-Luzgin ◽  
K. Georgarakis ◽  
J. Andrieux ◽  
L. Hennet ◽  
T. Morishita ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Changes ◽  
Dynamics Simulation ◽  
X Ray Diffraction ◽  
X Ray ◽  
Glass Forming ◽  
Atomistic Study

scholarly journals Study of Glass Forming on Cu60.0Zr32.5Ti7.5 Alloy by Molecular Dynamics Simulation

2017 ◽  
Vol 21 (2) ◽  
Author(s):  
Luis César Rodríguez Aliaga ◽  
Camila Sanches Schimidt ◽  
Lucas Venancio Pires de Carvalho Lima ◽  
Ivan Napoleão Bastos ◽  
Walter José Botta
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Glass Forming

Molecular Dynamics Simulation of Thermal Conductivity of Aluminum

2013 ◽  
Vol 336 ◽  
pp. 47-55
Author(s):  
Jamal Davoodi ◽  
Samaneh Khoshkhatti
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Equations Of Motion ◽  
Fixed Number ◽  
Dynamics Simulation ◽  
Many Body ◽  
Macro Scale ◽  
Body Potential ◽  
Increasing Temperature

In this research, the thermal conductivity of aluminum (Al) in macro scale was investigated by the molecular dynamics simulation technique. We used FORTRAN programming in the simulations and used a fixed number of atoms, N, confined to a fixed pressure, P, and maintained at a constant preset temperature, T, i.e. the NPT ensemble. The Sutton-Chen many-body potential was used to calculate energy and force. The temperature and pressure of the system were controlled by Nosé-Hoover thermostat and Berendsen barostat respectively. We could solve the equations of motion using the Velocity Verlet algorithm. We calculated the thermal conductivity of Al in the macro scale using the Green-Kubo method. Moreover, we have studied the effect of increasing temperature on the value of the thermal conductivity of Al. The obtained results showed that the computed thermal conductivities are in good agreement with experimental data.

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