Molecular Dynamics Study on the Formation of Ordered Arrangement of Ba-Ba Atomic Pairs in the SiO2-Al2O3-CaO-BaO Glass-Ceramic

Fatih Ahmet Çelik

Article Details

Molecular Dynamics Study on the Formation of Ordered Arrangement of Ba-Ba Atomic Pairs in the SiO2-Al2O3-CaO-BaO Glass-Ceramic

Authors:

Fatih Ahmet Çelik

Publisher:

Bitlis Eren University

Main Topics:

Condensed Matter Modelling and Density Functional Theory

Journal:

Bitlis Eren University Journal of Science and Technology Vol.13 Issue 2, pp.159-169

Document Type:

Article

Publication Date:

12/2023

Document Language:

English

Document ID (Org No.):

2001309026

pISSN:

2146-7706

Keywords:

Abstract:

 In this study, the bariumcalcium aluminosilicate BaO-CaO-Al2O3-SiO2 glass-ceramic system BCAS was modelled by using classical molecular dynamics MD simulation method based on BornMayerHuggins BMH potential for interatomic interactions. The model system was heated to 5000 K and cooled to 300 K for obtaining a glassy structure. Then the temperature of the system was increased to 400 K, 500 K and 600 K temperatures for observing more ordered structure. For understanding of order formation, the structural development was analyzed by partial radial distribution function PRDF. The results demonstrated that the PRDF peaks of Ba-Ba became sharper than other bond pairs with the increasing of annealing temperature. These sharp peaks at distant atomic distances represent the occurrence of ordered arrangement in Ba-Ba interactions.

 In this study, the bariumcalcium aluminosilicate BaO-CaO-Al2O3-SiO2 glass-ceramic system BCAS was modelled by using classical molecular dynamics MD simulation method based on BornMayerHuggins BMH potential for interatomic interactions. The model system was heated to 5000 K and cooled to 300 K for obtaining a glassy structure. Then the temperature of the system was increased to 400 K, 500 K and 600 K temperatures for observing more ordered structure. For understanding of order formation, the structural development was analyzed by partial radial distribution function PRDF. The results demonstrated that the PRDF peaks of Ba-Ba became sharper than other bond pairs with the increasing of annealing temperature. These sharp peaks at distant atomic distances represent the occurrence of ordered arrangement in Ba-Ba interactions.

 In this study, the bariumcalcium aluminosilicate BaO-CaO-Al2O3-SiO2 glass-ceramic system BCAS was modelled by using classical molecular dynamics MD simulation method based on BornMayerHuggins BMH potential for interatomic interactions. The model system was heated to 5000 K and cooled to 300 K for obtaining a glassy structure. Then the temperature of the system was increased to 400 K, 500 K and 600 K temperatures for observing more ordered structure. For understanding of order formation, the structural development was analyzed by partial radial distribution function PRDF. The results demonstrated that the PRDF peaks of Ba-Ba became sharper than other bond pairs with the increasing of annealing temperature. These sharp peaks at distant atomic distances represent the occurrence of ordered arrangement in Ba-Ba interactions.

 In this study, the bariumcalcium aluminosilicate BaO-CaO-Al2O3-SiO2 glass-ceramic system BCAS was modelled by using classical molecular dynamics MD simulation method based on BornMayerHuggins BMH potential for interatomic interactions. The model system was heated to 5000 K and cooled to 300 K for obtaining a glassy structure. Then the temperature of the system was increased to 400 K, 500 K and 600 K temperatures for observing more ordered structure. For understanding of order formation, the structural development was analyzed by partial radial distribution function PRDF. The results demonstrated that the PRDF peaks of Ba-Ba became sharper than other bond pairs with the increasing of annealing temperature. These sharp peaks at distant atomic distances represent the occurrence of ordered arrangement in Ba-Ba interactions.

Article Details

Molecular Dynamics Study on the Formation of Ordered Arrangement of Ba-Ba Atomic Pairs in the SiO2-Al2O3-CaO-BaO Glass-Ceramic

Authors:

Fatih Ahmet Çelik

Publisher:

Bitlis Eren University

Main Topics:

Condensed Matter Modelling and Density Functional Theory

Journal:

Bitlis Eren University Journal of Science and Technology Vol.13 Issue 2, pp.159-169

Document Type:

Article

Publication Date:

12/2023

Document Language:

English

Document ID (Org No.):

2001309026

pISSN:

2146-7706

Glass-ceramic

Barium–Calcium Aluminosilicate

Molecular dynamics

Born–Mayer–Huggins potential function

Issues

Article Details

Molecular Dynamics Study on the Formation of Ordered Arrangement of Ba-Ba Atomic Pairs in the SiO2-Al2O3-CaO-BaO Glass-Ceramic

Authors: Fatih Ahmet Çelik

Publisher: Bitlis Eren University

Main Topics: Condensed Matter Modelling and Density Functional Theory

Journal: Bitlis Eren University Journal of Science and Technology Vol.13 Issue 2, pp.159-169

Document Type: Article

Publication Date: 12/2023

Document Language: English

Document ID (Org No.): 2001309026

pISSN: 2146-7706

Glass-ceramic

Barium–Calcium Aluminosilicate

Molecular dynamics

Born–Mayer–Huggins potential function

Issues

Authors:

Fatih Ahmet Çelik

Publisher:

Bitlis Eren University

Main Topics:

Condensed Matter Modelling and Density Functional Theory

Journal:

Bitlis Eren University Journal of Science and Technology Vol.13 Issue 2, pp.159-169

Document Type:

Article

Publication Date:

12/2023

Document Language:

English

Document ID (Org No.):

2001309026

pISSN:

2146-7706