Thermodynamic predicting and atomistic modeling the favored compositions for Mg–Ni–Y metallic glasses

RSC Advances ◽  
2015 ◽  
Vol 5 (74) ◽  
pp. 60220-60229 ◽  
Author(s):  
Q. Wang ◽  
J. H. Li ◽  
B. X. Liu
Keyword(s):  
Metallic Glasses ◽  
Glass Formation ◽  
Thermodynamic Calculations ◽  
Atomistic Simulations ◽  
Atomistic Modeling ◽  
Composition Design ◽  
System Glass Formation

For Mg–Ni–Y system, glass formation is jointly studied by thermodynamic calculations and atomistic simulations. The prediction results have extensive implications for the Mg-based family and could be of great help for guiding the composition design.

Role of yttrium in glass formation of Fe-based bulk metallic glasses

2003 ◽  
Vol 83 (13) ◽  
pp. 2581-2583 ◽  
Author(s):  
Z. P. Lu ◽  
C. T. Liu ◽  
W. D. Porter
Keyword(s):  
Metallic Glasses ◽  
Glass Formation ◽  
Bulk Metallic Glasses

scholarly journals The Relation Between Ejection Mechanism and Ion Abundance in the Electric Double Layer of Drops

2021 ◽  
Author(s):  
Victor Kwan ◽  
Ryan O'Dwyer ◽  
David Laur ◽  
Jiahua Tan ◽  
Styliani Consta
Keyword(s):  
Chemical Reactivity ◽  
Double Electric Layer ◽  
Atomistic Simulations ◽  
Excess Charge ◽  
Atomistic Modeling ◽  
Ion Distribution ◽  
Equilibrium Partition ◽  
Equilibrium Process ◽  
Ejection Mechanism ◽  
Ion Evaporation

The composition of outer drop layers has been associated with distinct chemical reactivity. We use atomistic modeling to examine how the composition of the surface excess charge layer (SECL) is related to the ejection mechanisms of ions. Even though the drop disintegration is inherently a non-equilibrium process we find that the equilibrium ion distribution in SECL predicts the ions that are ejected. The escape of the ions in aqueous drops takes place from conical protrusions that are global drop deformations and their appearance is independent of the location of a single ion. Our results are consistent with the equilibrium partition model, which associates the mass spectrum with the distribution of analytes in the drop’s double electric layer. We present evidence that atomistic simulations of minute nano-drops cannot distinguish Rayleigh fission from the ion evaporation mechanism.

scholarly journals The Relation Between Ejection Mechanism and Ion Abundance in the Electric Double Layer of Drops

2021 ◽  
Author(s):  
Victor Kwan ◽  
Ryan O'Dwyer ◽  
David Laur ◽  
Jiahua Tan ◽  
Styliani Consta
Keyword(s):  
Chemical Reactivity ◽  
Double Electric Layer ◽  
Atomistic Simulations ◽  
Excess Charge ◽  
Atomistic Modeling ◽  
Ion Distribution ◽  
Equilibrium Partition ◽  
Equilibrium Process ◽  
Ejection Mechanism ◽  
Ion Evaporation

The composition of outer drop layers has been associated with distinct chemical reactivity. We use atomistic modeling to examine how the composition of the surface excess charge layer (SECL) is related to the ejection mechanisms of ions. Even though the drop disintegration is inherently a non-equilibrium process we find that the equilibrium ion distribution in SECL predicts the ions that are ejected. The escape of the ions in aqueous drops takes place from conical protrusions that are global drop deformations and their appearance is independent of the location of a single ion. Our results agree with the equilibrium partition model, which associates the mass spectrum with the distribution of analytes in the drop’s double electric layer. We present evidence that atomistic simulations of minute nano-drops cannot distinguish Rayleigh fission from the ion evaporation mechanism.

scholarly journals The Relation Between Ejection Mechanism and Ion Abundance in the Electric Double Layer of Drops

2021 ◽  
Author(s):  
Victor Kwan ◽  
Ryan O'Dwyer ◽  
David Laur ◽  
Jiahua Tan ◽  
Styliani Consta
Keyword(s):  
Chemical Reactivity ◽  
Double Electric Layer ◽  
Atomistic Simulations ◽  
Excess Charge ◽  
Atomistic Modeling ◽  
Ion Distribution ◽  
Equilibrium Partition ◽  
Equilibrium Process ◽  
Ejection Mechanism ◽  
Ion Evaporation

The composition of outer drop layers has been associated with distinct chemical reactivity. We use atomistic modeling to examine how the composition of the surface excess charge layer (SECL) is related to the ejection mechanisms of ions. Even though the drop disintegration is inherently a non-equilibrium process we find that the equilibrium ion distribution in SECL predicts the ions that are ejected. The escape of the ions in aqueous drops takes place from conical protrusions that are global drop deformations and their appearance is independent of the location of a single ion. Our results are consistent with the equilibrium partition model, which associates the mass spectrum with the distribution of analytes in the drop’s double electric layer. We present evidence that atomistic simulations of minute nano-drops cannot distinguish Rayleigh fission from the ion evaporation mechanism.

The optimized composition of Mg–Al–Cu metallic glass investigated by thermodynamic calculations and an atomistic approach

RSC Advances ◽  
2016 ◽  
Vol 6 (104) ◽  
pp. 102329-102335 ◽  
Author(s):  
S. Zhao ◽  
J. H. Li ◽  
B. X. Liu
Keyword(s):  
Metallic Glass ◽  
Glass Formation ◽  
Thermodynamic Calculations

Issues related to the glass formation of ternary Mg–Al–Cu metallic glass are investigated by thermodynamic calculations and an atomistic approach.

scholarly journals Atomistic simulations of Mg–Cu metallic glasses: mechanical properties

2004 ◽  
Vol 387-389 ◽  
pp. 996-1000 ◽  
Author(s):  
Nicholas P. Bailey ◽  
Jakob Schiøtz ◽  
Karsten W. Jacobsen
Keyword(s):  
Mechanical Properties ◽  
Metallic Glasses ◽  
Atomistic Simulations

scholarly journals Atomistic Modeling Of Co Growth On Cu(111)

2001 ◽  
Vol 696 ◽  
Author(s):  
Joseph Khalil ◽  
Guillermo Bozzolo ◽  
Daniel Farías ◽  
A.L. Vázquez de Parga ◽  
J.J. de Miguel ◽  
...  
Keyword(s):  
First Principles ◽  
Atomistic Simulations ◽  
Atomistic Modeling ◽  
First Principles Calculations ◽  
Low Coverage

AbstractThe BFS method for alloys is applied to the study of Co growth on Cu(111). The parameterization of the Co-Cu system is obtained from first-principles calculations, and tested against known experimental features for low coverage Co deposition on Cu(100) and Cu(111). Atomistic simulations are performed to investigate the behavior of Co on Cu(111) as a function of coverage.

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