scholarly journals Size and Layer Dependence of Hybrid Graphene/h-BN Models Upon Heating

2020 ◽  
Vol 30 (2) ◽  
pp. 111
Author(s):  
Hang Thi Thuy Nguyen
Keyword(s):  
Phase Transition ◽  
Melting Point ◽  
Graphene Layer ◽  
Hexagonal Boron Nitride ◽  
Structural Characteristics ◽  
Simulation Models ◽  
Melting Process ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Thermodynamic Quantities

Different models contained graphene layer are studied via molecular dynamics simulation. Models are heated up from 50K to 8000K via Tersoff and Lennard-Jones potentials to have an entire picture about the evolution of graphene layer in the models upon heating. Various thermodynamic quantities, structural characteristics, and the occurrence of liquidlike atoms are studied, such as, the total energy per atom, the heat capacity per atom, the radial distribution functions, and the appearance of liquid atoms upon heating. The phase transition exhibits the first order. The melting point of graphene layer depends on the number of layers in the models while it does not depend on the size in the range of this study. The melting process of hybrid graphene and hexagonal boron nitride (h-BN) satisfies the first step towards Devil's staircase type phase transition. The melting point of hybrid graphene/h-BN is close to the one of experiment of graphite.

scholarly journals Evolution of Boron Nitride Structure upon Heating

2017 ◽  
Vol 27 (4) ◽  
pp. 301
Author(s):  
Nguyen Thi Thuy Hang
Keyword(s):  
Boron Nitride ◽  
Hexagonal Boron Nitride ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Heating Process ◽  
Thermodynamic Quantities ◽  
First Order ◽  
Evolution Of Structure ◽  
Lindemann Criterion ◽  
Liquid States

The evolution of structure upon heating of hexagonal boron nitride nanoribbon (h-BNNR) model is studied via molecular dynamics simulation. The temperature is increased from 50K to 5500K in order to observe the change of the structure during heating process. Various thermodynamic quantities related to the change of structure are calculated such as radial distribution functions, Lindemann criterion, the occurrence/growth of liquidlike atoms, the formation of clusters, and ring statistics. The melting point is defined. The phase transition from solid to liquid states exhibits first order behavior.

scholarly journals The Thermal Agitated Phase Transitions on the Ti32 Nanocluster: a Molecular Dynamics Simulation Study

2021 ◽  
Vol 74 ◽  
Author(s):  
Tshegofatso M. Phaahla ◽  
Alexey A. Sokol ◽  
Charles R.A. Catlow ◽  
Scott M. Woodley ◽  
Phuti E. Ngoepe ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Phase Transitions ◽  
Molecular Dynamics Simulation ◽  
Melting Point ◽  
Radial Distribution ◽  
Simulation Software ◽  
Distribution Functions ◽  
Dynamics Simulation ◽  
Radial Distribution Functions

ABSTRACT Molecular dynamics simulations were performed to investigate the stability with respect to increasing the simulated temperature from 300 to 2400 K of an isolated cluster composed of 32 titanium atoms. The interatomic interactions were modelled using Gupta potentials as implemented within the classical molecular dynamics simulation software DL_POLY. The radial distribution functions (RDF), diffusion coefficient, and density profiles were examined to study the structural changes as a function of temperature. It was found that the Ti32 nanocluster exhibits temperature structural transition. The icosahedron and pentagonal bi-pyramid structures were found to be the most dominant building block fragments. Deformation of the nanocluster was also measured by diffusion coefficient, and it was found that the Ti32 are mobile above the bulk melting point. The phase transitions from solid to liquid have been identified by a simple jump in the total energy curve, with the predicted melting temperature near the bulk melting point (1941.15 K). As expected, the RDF's and density profile peaks decrease with increasing temperature. Keywords: Molecular dynamics, titanium cluster, radial distribution functions, diffusion coefficient, mean square displacement.

scholarly journals Dependence of Melting Process on Size and Edge Type of Graphene Nanoribbon

2017 ◽  
Vol 26 (4) ◽  
pp. 381 ◽  
Author(s):  
Nguyen Thi Thuy Hang
Keyword(s):  
Phase Transition ◽  
Melting Point ◽  
Coordination Number ◽  
Melting Process ◽  
Graphene Nanoribbon ◽  
Ring Size ◽  
Edge Type ◽  
First Order ◽  
Thermodynamical Model

The study of variation of the size, armchair and zigzag types effects on the melting process of graphene nanoribbon. A numerical  thermodynamical model has been devoted for the study. The phase transition has first order behaviour. The formation of different defects, ring size and coordination number is dependent on the size and the edge type of GNR. The nuclei of heating appear at temperature around 2300K and that can be considered as pre-melting point. The melting process shows the case that the results of Berezinsky-Kosterlitz-Thouless-Nelson-Halperin-Young (BKTNHY) theory cannot be applied. 

UGIMA 4404, UGIMA 316L

Alloy Digest ◽  
1998 ◽  
Vol 47 (12) ◽  
Keyword(s):  
Mechanical Properties ◽  
Stainless Steel ◽  
Corrosion Resistance ◽  
Melting Point ◽  
Physical Properties ◽  
Melting Process ◽  
Heat Treating ◽  
Aisi 316L

Abstract UGIMA 4404 (UGIMA 316L) is identical to UGINE 4404 (AISI 316L) in analysis, corrosion resistance, mechanical properties, and forging and welding ability, but not with respect to machinability. A specific melting process creates inclusions of malleable oxides with a low melting point. The inclusions improve machinability by 20-30% compared with AISI 316L (1.4404) stainless steel. This datasheet provides information on composition and physical properties. It also includes information on corrosion resistance as well as heat treating, machining, and joining. Filing Code: SS-735. Producer or source: Ugine-Savoie.

scholarly journals Using SysML to Support Impact Analysis on Structural Dynamics Simulation Models

Procedia CIRP ◽  
2021 ◽  
Vol 100 ◽  
pp. 91-96
Author(s):  
Patrick Jagla ◽  
Georg Jacobs ◽  
Justus Siebrecht ◽  
Stefan Wischmann ◽  
Jonathan Sprehe
Keyword(s):  
Structural Dynamics ◽  
Impact Analysis ◽  
Simulation Models ◽  
Dynamics Simulation

scholarly journals Gluodynamics and deconfinement phase transition under rotation from holography

2021 ◽  
Vol 2021 (7) ◽  
Author(s):  
Xun Chen ◽  
Lin Zhang ◽  
Danning Li ◽  
Defu Hou ◽  
Mei Huang
Keyword(s):  
Phase Transition ◽  
Angular Velocity ◽  
Chemical Potential ◽  
Entropy Density ◽  
Thermodynamic Quantities ◽  
Strongly Coupled ◽  
Trace Anomaly ◽  
Holographic Qcd ◽  
Deconfinement Phase Transition ◽  
Small Chemical

Abstract We investigate rotating effect on deconfinement phase transition in an Einstein-Maxwell-Dilaton (EMD) model in bottom-up holographic QCD approach. By constructing a rotating black hole, which is supposed to be dual to rotating strongly coupled nuclear matter, we investigate the thermodynamic quantities, including entropy density, pressure, energy density, trace anomaly, sound speed and specific heat for both pure gluon system and two-flavor system under rotation. It is shown that those thermodynamic quantities would be enhanced by large angular velocity. Also, we extract the information of phase transition from those thermodynamic quantities, as well as the order parameter of deconfinement phase transition, i.e. the loop operators. It is shown that, in the T − ω plane, for two-flavor case with small chemical potential, the phase transition is always crossover. The transition temperature decreases slowly with angular velocity and chemical potential. For pure gluon system with zero chemical potential, the phase transition is always first order, while at finite chemical potential a critical end point (CEP) will present in the T − ω plane.

Hydrothermal hot-pressing induced phase transition in hexagonal boron nitride

2009 ◽  
Vol 11 (7) ◽  
pp. 1283-1287 ◽  
Author(s):  
Lingling Zhu ◽  
Miao Tan ◽  
Gang Lian ◽  
Xiao Zhang ◽  
Deliang Cui ◽  
...  
Keyword(s):  
Phase Transition ◽  
Boron Nitride ◽  
Hot Pressing ◽  
Hexagonal Boron Nitride

The Order of Phase Transition of Solvable DNA Melting Models

2003 ◽  
Vol 17 (16) ◽  
pp. 885-896 ◽  
Author(s):  
Su-Long Nyeo ◽  
I-Ching Yang
Keyword(s):  
Phase Transition ◽  
Hydrogen Bonds ◽  
Short Range ◽  
Scaling Laws ◽  
Dna Melting ◽  
Thermodynamic Quantities ◽  
Base Pairs ◽  
Order Of Phase Transition ◽  
Exactly Solvable ◽  
Dna Models

The phase transition of DNA molecules is studied in an exactly solvable formalism with the Morse and Deng–Fan potentials for the interstrand hydrogen bonds of nucleotide base pairs. It is shown that although the two potentials have different short-range behaviors, the thermodynamic quantities of the DNA system in these potentials enjoy the same scaling laws with the associated critical exponents, which are explicitly calculated. These exactly solvable DNA models are shown to exhibit a phase transition of the second order and the results of the analysis agree with previous studies.

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