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

    • Authors: Mai, Thi Lan; Nguyen, Thu Nhan; Nguyen, Van Hong (2014)

  • 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 ...

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Browsing by Subject B2O3

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 1 to 1 of 1
  • 67.pdf.jpg
  • Article

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

    • Authors: Mai, Thi Lan; Nguyen, Thu Nhan; Nguyen, Van Hong (2014)

  • 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 ...