Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data

The structural order, polyamorphism and structural change of liquid B2O3 at 3000 K and in a 0-40 GPa pressure range are investigated by molecular dynamics simulation. Results show that the network structure of liquid B2O3 is formed from BOx basic structural units (x=3, 4). At ambient pressure, most...

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Main Authors: Mai, Thi Lan, Nguyen, Thu Nhan, Nguyen, Van Hong
Format: Article
Language:English
Published: H. : ĐHQGHN 2017
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Online Access:http://repository.vnu.edu.vn/handle/VNU_123/56089
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Institution: Vietnam National University, Hanoi
Language: English
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spelling oai:112.137.131.14:VNU_123-560892018-09-05T02:55:00Z Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data Mai, Thi Lan Nguyen, Thu Nhan Nguyen, Van Hong Polyamorphism molecular dynamics simulation B2O3 structure The structural order, polyamorphism and structural change of liquid B2O3 at 3000 K and in a 0-40 GPa pressure range are investigated by molecular dynamics simulation. Results show that the network structure of liquid B2O3 is formed from BOx basic structural units (x=3, 4). At ambient pressure, most of basic structural units (coordination units) are BO3 (over 99%). The BO3 basic structural units are linked each to other via OB2 linkages. At high pressure, the network structure of liquid B2O3 comprises of both BO3 and BO4 units linked each to other via OB2 or OB3 linkages. The bond angle and bond length distribution in BOx units is not dependent of pressure. In other word, the topology structure of BOx units in different models is identical. The bond angle distribution in OB2 linkages depends strongly on pressure meanwhile the bond angle distribution in OB3 linkages does not depend on pressure. With increasing pressure, liquid B2O3 transforms gradually from a BO3- network structure (at low pressure) to BO4- network structure (at high pressure). The distribution of BOx in model is not uniform but tends to form the clusters of BOx units. The clusters of BO3 the form low density regions, conversely the clusters of BO4 form the high density regions. The size of low and high density regions is strongly dependent of pressure. 2017-08-09T08:06:30Z 2017-08-09T08:06:30Z 2014 Article Mai, T. L., Nguyen, T. N., Nguyen, V. H. (2014). Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data. VNU Journal of Mathematics - Physics, 30(1), 32-38 2588-1124 http://repository.vnu.edu.vn/handle/VNU_123/56089 en VNU Journal of Mathematics - Physics application/pdf H. : ĐHQGHN
institution Vietnam National University, Hanoi
building VNU Library & Information Center
country Vietnam
collection VNU Digital Repository
language English
topic Polyamorphism
molecular dynamics simulation
B2O3
structure
spellingShingle Polyamorphism
molecular dynamics simulation
B2O3
structure
Mai, Thi Lan
Nguyen, Thu Nhan
Nguyen, Van Hong
Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data
description The structural order, polyamorphism and structural change of liquid B2O3 at 3000 K and in a 0-40 GPa pressure range are investigated by molecular dynamics simulation. Results show that the network structure of liquid B2O3 is formed from BOx basic structural units (x=3, 4). At ambient pressure, most of basic structural units (coordination units) are BO3 (over 99%). The BO3 basic structural units are linked each to other via OB2 linkages. At high pressure, the network structure of liquid B2O3 comprises of both BO3 and BO4 units linked each to other via OB2 or OB3 linkages. The bond angle and bond length distribution in BOx units is not dependent of pressure. In other word, the topology structure of BOx units in different models is identical. The bond angle distribution in OB2 linkages depends strongly on pressure meanwhile the bond angle distribution in OB3 linkages does not depend on pressure. With increasing pressure, liquid B2O3 transforms gradually from a BO3- network structure (at low pressure) to BO4- network structure (at high pressure). The distribution of BOx in model is not uniform but tends to form the clusters of BOx units. The clusters of BO3 the form low density regions, conversely the clusters of BO4 form the high density regions. The size of low and high density regions is strongly dependent of pressure.
format Article
author Mai, Thi Lan
Nguyen, Thu Nhan
Nguyen, Van Hong
author_facet Mai, Thi Lan
Nguyen, Thu Nhan
Nguyen, Van Hong
author_sort Mai, Thi Lan
title Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data
title_short Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data
title_full Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data
title_fullStr Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data
title_full_unstemmed Polyamorphism and Structural Transformation in Liquid B2O3 under Compression: Insight from Visualization of Molecular Dynamics Data
title_sort polyamorphism and structural transformation in liquid b2o3 under compression: insight from visualization of molecular dynamics data
publisher H. : ĐHQGHN
publishDate 2017
url http://repository.vnu.edu.vn/handle/VNU_123/56089
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