Molecular dynamics simulations of glass formation and atomic structures in Zr60Cu20Fe20 ternary bulk metallic alloy

Vacuum ◽  
2017 ◽  
Vol 136 ◽  
pp. 20-27 ◽  
Author(s):  
S. Sengul ◽  
M. Celtek ◽  
U. Domekeli
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Glass Formation ◽  
Metallic Alloy ◽  
Atomic Structures ◽  
Dynamics Simulations

scholarly journals Graphene-like Membranes: From Impermeable to Selective Sieves

2014 ◽  
Vol 1658 ◽  
Author(s):  
G. Brunetto ◽  
D. S. Galvao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Critical Pressure ◽  
Porous Membranes ◽  
Membrane Permeation ◽  
Atom Type ◽  
Atomic Structures ◽  
Pressure Limit ◽  
Dynamics Simulations ◽  
Graphene Membranes

ABSTRACTRecently, it was proposed that graphene membranes could act as impermeable atomic structures to standard gases. For some other applications, a higher level of porosity is needed, and the so-called Porous Graphene (PG) and Biphenylene Carbon (BPC) membranes are good candidates to effectively work as selective sieves. In this work we have used classical molecular dynamics simulations to study the dynamics of membrane permeation of He and Ar atoms and possible selectivity effects. For the graphene membranes we did not observe any leakage through the membrane and/or membrane/substrate interface until a critical pressure limit, then a sudden membrane detachment occurs. PG and BPC membranes are not impermeable as graphene ones, but there are significant energy barriers to diffusion depending on the atom type. Our results show that this kind of porous membranes can be effectively used as selective sieves for pure and mixtures of gases.

Design of phosphorene/graphene heterojunctions for high and tunable interfacial thermal conductance

Nanoscale ◽  
2018 ◽  
Vol 10 (42) ◽  
pp. 19854-19862 ◽  
Author(s):  
Xiangjun Liu ◽  
Junfeng Gao ◽  
Gang Zhang ◽  
Yong-Wei Zhang
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Molecular Dynamics Simulations ◽  
Density Functional ◽  
Thermal Conductance ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Atomic Structures ◽  
Interfacial Thermal Conductance ◽  
Dynamics Simulations

Using density functional theory calculations and molecular dynamics simulations, we systematically explore various possible atomic structures of phosphorene/graphene in-plane heterojunctions and their effects on interfacial thermal conductance (ITC).

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