Structure Relaxations during the Isothermal Annealing of Amorphous Ca7Mg3 Alloy

The molecular dynamics simulation studies on the microstructure evolution properties of amorphous Ca7Mg3 alloy during the isothermal annealing have been performed. The simulated structure factor S(q) of Ca7Mg3 is well agreed with the experimental data. Results indicate that the metallic glass of Ca7Mg3 alloy is relaxed into amorphous structure of greater stability in which much more icosahedron structures is formed; interestingly, it is also found that the short short-range order has no change, while the short-range order of the system increases during the isothermal annealing process.

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Voronoi Polyhedron Investigation of the Short-Range Order in Liquid Bismuth Using Molecular Dynamics Simulation Data

Russian Metallurgy (Metally) ◽

10.1134/s0036029521080085 ◽

2021 ◽

Vol 2021 (8) ◽

pp. 987-991

Author(s):

B. R. Gelchinskii ◽

A. A. Yuryev ◽

E. M. Zhilina ◽

K. V. Beltyukova

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

Dynamics Simulation ◽

Simulation Data ◽

Voronoi Polyhedron ◽

Liquid Bismuth

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Local structure of the Zr–Al metallic glasses studied by proposed n-body potential through molecular dynamics simulation

Journal of Materials Research ◽

10.1557/jmr.2010.0225 ◽

2010 ◽

Vol 25 (9) ◽

pp. 1679-1688 ◽

Cited By ~ 7

Author(s):

S.Z. Zhao ◽

J.H. Li ◽

B.X. Liu

Keyword(s):

Molecular Dynamics ◽

Metallic Glasses ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

Dynamics Simulation ◽

Face Centered Cubic ◽

Dynamics Simulations ◽

Body Potential ◽

Pair Analysis

An n-body potential is first constructed for the Zr–Al system and proven to be realistic by reproducing a number of important properties of the system. Applying the constructed potential, molecular dynamics simulations, chemical short-range order (CSRO) calculation, and Honeycutt and Anderson (HA) pair analysis are carried out to study the Zr–Al metallic glasses. It is found that for the binary Zr–Al system, metallic glasses are energetically favored to be formed within composition range of 35–75 at.% Al. The calculation shows that the CSRO parameter is negative and could be up to −0.17, remarkably indicating that there exists a chemical short-range order in the Zr–Al metallic glasses. The HA pair analysis also reveals that there are diverse short-range packing units in the Zr–Al metallic glasses, in which icosahedra and icosahedra/face-centered cubic (fcc)-defect structures are predominant.

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Kinetics of short-range order formation in the ternary alloy Au25Ag25Pd50

Journal of Applied Crystallography ◽

10.1107/s0021889805001846 ◽

2005 ◽

Vol 38 (2) ◽

pp. 346-352 ◽

Cited By ~ 1

Author(s):

A. B. Ziya

Keyword(s):

Short Range ◽

Short Range Order ◽

Isothermal Annealing ◽

High Accuracy ◽

Annealing Process ◽

Range Order ◽

Time Constants ◽

Annealing Temperatures ◽

Crossover Experiments ◽

Kinetics Of

The kinetics of short-range order (SRO) formation was investigated in the alloy Au25Ag25Pd50by using the residual electrical resistometry. The resistivity was found to increase with the formation of SRO. The resistivity values varied linearly with respect to the inverse of temperature, characterizing the different states of SRO. The analysis of isothermal experiments obeying the fundamental laws showed that the SRO kinetics followed the two-exponentials law. The characteristic time constants for the SRO formation corresponding to various annealing temperatures in the isothermal annealing process and the activation enthalpies were determined with high accuracy. The time constants for the SRO formation and destruction were different, implying that the reaction paths in these processes are different. Further, the crossover experiments confirmed the existence of two-exponential kinetics and the variation of the time constants.

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Effect of long- and short-range order on SiGe alloy thermal conductivity: Molecular dynamics simulation

Physical Review B ◽

10.1103/physrevb.91.180302 ◽

2015 ◽

Vol 91 (18) ◽

Cited By ~ 11

Author(s):

Christopher H. Baker ◽

Pamela M. Norris

Keyword(s):

Thermal Conductivity ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Short Range ◽

Short Range Order ◽

Range Order ◽

Dynamics Simulation ◽

Sige Alloy

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Formation and Evolution of Icosahedron during Relaxation of Amorphous Ca7Mg3 Alloy

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.651-653.241 ◽

2014 ◽

Vol 651-653 ◽

pp. 241-244

Author(s):

Li Li Zhou ◽

Chong Xing ◽

You Lin Peng

Keyword(s):

Experimental Data ◽

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Microstructure Evolution ◽

Structure Factor ◽

Isothermal Annealing ◽

Dynamics Simulation ◽

Simulation Studies ◽

Structure Transformation ◽

Formation And Evolution

The molecular dynamics simulation studies on the microstructure evolution properties of amorphous Ca7Mg3 alloy during the isothermal annealing have been performed. The simulated structure factor S(q) of Ca7Mg3 is well agreed with the experimental data. Results indicate that the icosahedron structure plays dominate role in the structure transformation, and the smaller Mg atoms are much more probable to be the central atoms of the basic clusters of icosahedron.

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