Structure and thermal expansion of coordination shells in solid and liquid Invar alloys by molecular dynamics study

2020 ◽  
Vol 127 (3) ◽  
pp. 034301
Author(s):  
Chengrui Fu ◽  
Xingfan Zhang ◽  
Yunrui Duan ◽  
Yujie Xia ◽  
Tao Li ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Invar Alloys

scholarly journals Thermal Properties of Yttrium Aluminum Garnett From Molecular Dynamics Simulations

2011 ◽  
Author(s):  
Majid S. al-Dosari ◽  
D. G. Walker
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Thermal Properties ◽  
Specific Heat ◽  
Molecular Dynamics Simulations ◽  
Yttrium Aluminum Garnet ◽  
System Size ◽  
Yttrium Aluminum ◽  
Dynamics Simulations

Yttrium Aluminum Garnet (YAG, Y3Al5O12) and its varieties have applications in thermographic phosphors, lasing mediums, and thermal barriers. In this work, thermal properties of crystalline YAG where aluminum atoms are substituted with gallium atoms (Y3(Al1−xGax)5O12) are explored with molecular dynamics simulations. For YAG at 300K, the simulations gave values close to experimental values for constant-pressure specific heat, thermal expansion, and bulk thermal conductivity. For various values of x, the simulations predicted no change in thermal expansion, an increase in specific heat, and a decrease in thermal conductivity for x = 50%. Furthermore, the simulations predicted a decrease in thermal conductivity with decreasing system size.

Thermal expansion and heat capacities of AgBr and AgCl at solid and liquid phases from molecular dynamics simulation

2015 ◽  
Vol 29 (14) ◽  
pp. 1550091 ◽  
Author(s):  
Ü. Akdere
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Molecular Dynamics Simulation ◽  
Silver Chloride ◽  
Linear Thermal Expansion ◽  
Anomalous Behavior ◽  
Heat Capacities ◽  
Constant Volume ◽  
Dynamics Simulation ◽  
Liquid Phases

Classical molecular dynamics simulation calculations of silver bromide, AgBr, and silver chloride, AgCl. in constant volume–energy (NVE) and constant pressure–temperature (NPT) ensembles have been performed. The temperature dependence of linear thermal expansion and molar heat capacities at constant volume and pressure have been presented at solid and liquid phases. The anomalous behavior of these properties about 200 K below the melting temperatures has been analyzed within the frame of the onset of the transition to the superionic phase.

Impact of Cooling Character on Structure and CTE of Invar Alloy with 0.6%C

2017 ◽  
Vol 265 ◽  
pp. 807-810
Author(s):  
A.S. Zhilin ◽  
S.V. Grachev ◽  
S.M. Nikiforova
Keyword(s):  
Thermal Expansion ◽  
Cooling Rate ◽  
Coefficient Of Thermal Expansion ◽  
Invar Alloy ◽  
Cooling Rates ◽  
Volume Percentage ◽  
Invar Alloys

Metallography analysis of invar alloys crystallized with different cooling rates has been carried out. The study has demonstrated that velocity of crystallization has an impact on the dispersity of graphite. The higher velocity of cooling, the more dispersive graphite is. The volume percentage of graphite in alloy, crystallized with high cooling rate, is lower than compared with low cooling rate. Crystallization with low cooling rate leads to the reduction of the amount of carbon into γ-phase. The coefficient of thermal expansion is basically depends on the amount of carbon into γ-phase.

Effect of Mo doping on the microstructure and properties of an Fe36Ni Invar alloy

2020 ◽  
Vol 34 (31) ◽  
pp. 2050297
Author(s):  
Liming Dong ◽  
Zhaopeng Yu ◽  
Xianjun Hu ◽  
Fang Feng
Keyword(s):  
Grain Size ◽  
Thermal Expansion ◽  
Grain Boundaries ◽  
Coefficient Of Thermal Expansion ◽  
Solution Temperature ◽  
Microstructure And Properties ◽  
Invar Alloys ◽  
Average Grain Size ◽  
Mo Content ◽  
Hot Rolled

The effects of doping with different Mo contents on the microstructure and properties of Fe36Ni Invar alloys were investigated. The results show that when 0.9 wt.% Mo and 1.8 wt.% Mo were added to Fe36Ni, the tensile strengths of the hot rolled alloys were 46 and 61 MPa higher than that of the 0 wt.% Mo sample, respectively. With an increase in Mo content from 0.9 to 1.8 wt.%, the solution temperature of the highest hardness after heat treatment increased from 800[Formula: see text]C to 850[Formula: see text]C, respectively. The addition of 0.9 wt.% Mo refined the average grain size from 37 to 15 [Formula: see text]m, and an excessive amount of Mo (1.8 wt.%) did not refine the grains further. After Mo was added, the precipitates on the original grain boundaries changed into nanoprecipitates dispersed in the grain boundaries and inside the grains. Mo was present in the alloy in the form of a carbide and in solid solution, which affected the magnetic lattice effect and increased the thermal expansion coefficient of the alloy. However, upon comparing the samples doped with 0 wt.% Mo, 0.9 wt.% Mo and 1.8 wt.% Mo, it was found that the addition of 0.9 wt.% Mo not only refined the grain size and improved the mechanical properties of the alloy but also led to a low coefficient of thermal expansion (CTE) over the range from 20[Formula: see text]C to 300[Formula: see text]C.

A molecular dynamics model of melting and glass transition in an idealized two-dimensional material I

1989 ◽  
Vol 329 (1608) ◽  
pp. 549-573 ◽  
Keyword(s):  
Molecular Dynamics ◽  
Thermal Expansion ◽  
Glass Transition ◽  
Free Volume ◽  
Dimensional Structure ◽  
Valuable Insight ◽  
Two Dimensional ◽  
Discrete Elements ◽  
Dynamics Model ◽  
Topological Features

In a preparatory study of structural relaxations and plastic flow in a two-dimensional idealized atomic glass, the process of melting and quenching through a glass transition has been studied by computer simulation using a molecular dynamics model. In this model, the transition from a solid to a melt was observed to take place when liquid-like structural elements composed of dipoles of five- and seven-sided Voronoi polygons percolate through the two-dimensional structure of distorted hexagons in the form of strings. Such dipoles constitute discrete elements of excess free volume within which liquid like behaviour is established in the sense of reduced cohesion or local elastic moduli. Upon quenching the melt, the percolation condition of liquid-like regions is retained for under-cooled melts between the melting point and a glass transition temperature below which the percolation condition is broken and the thermal expansion is sharply reduced. The simulation that has used empirical pair potentials characteristic of Cu and Zr has substantially underpredicted the melting and glass transition temperatures and overpredicted the thermal expansion of C u x Zr 1-x type glasses. These defects of the model can be partly attributed to the two-dimensional nature of the material, which stores larger concentrations of free volume than a corresponding three-dimensional material. In spite of these quantitative shortcomings, the model gives valuable insight into the topological features of the local atomic configurations at melting and upon vitrification.

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