Tran Thi Quynh Nhu, Pham Huu Kien, Pham Dinh Quang, Nguyen Hai Yen, Vu Thi Thanh Huong, Dao Ngoc Dung, Giap Thi Thuy Trang

Main Article Content


In this work, we have performed a simulation to study the structural characteristics and phase transformation in Al2O3 glass under compression. The structural characteristics of Al2O3 glass were examined via AlOx units, OAly linkages, the average bond distance distributions, order parameters, and visualization of simulation data. The result showed that the network structure of Al2O3 glass is built mainly by AlOx (x = 3, 4, 5, 6, 7) units that are linked to each other via common O atoms. We found that the distribution of AlOx units in network structure is not uniform but tends to form clusters contained AlOx units. In addition, during a moderately long time, the glass has a two-phase that consists of separate low-density (LD) and high-density (HD) phases. The size of these phases significantly depends on the compression.

Keywords: Simulation, structure, cluster, phase, low-density, high-density.


[1] L. Hennet, D. Thiaudiere, M. Gailhanou, C. Landron, J. P. Coutures, D. L. Price, Fast X-ray Scattering Measurements on Molten Alumina Using a 120 Curved Position Sensitive Detector, Review of Scientific Instruments, Vol. 73, No. 1, 2002, pp. 124-129,
[2] Y. Waseda, K. Sugiyama, J. M. Toguri, Direct Determination of the Local Structure in Molten Alumina by High Temperature X-Ray Diffraction, Zeitschrift für Naturforschung A, Vol. 50, No. 8, 1995, pp. 770-774,
[3] S. Ansell, S. Krishnan, J. K. R. Weber, J. J. Felten, P. C. Nordine, M. A. Beno, D. L. Price, M. L. Saboungi, Structure of Liquid Aluminum Oxide, Physical Review Letters, Vol. 78, No. 3, 1997, pp. 464-470,
[4] P. Lamparter, R. Kniep, Structure of Glass Al2O3, Physica B: Condensed Matter, Vol. 234, 1997, pp. 405-406,
[5] C. Landron, L. Hennet, T. E. Jenkins, G. N. Greaves, J. P. Coutures, A. K. Soper, Liquid Alumina: Detailed Atomic Coordination Determined from Neutron Diffraction Data Using Empirical Potential Structure Refinement, Physical Review Letters, Vol. 86, No. 21, 2001, pp. 4839-4844,
[6] L. B. Skinner, A. C. Barnes, P. S. Salmon, L. Hennet, H. E. Fischer, C. J. Benmore, S. Kohara et al., Joint Diffraction and Modeling Approach to the Structure of Liquid Alumina, Physical Review B, Vol. 87, No. 2, 2013, 24201,
[7] G. Gutierrez, B. Johansson, Molecular Dynamics Study of Structural Properties of Glass Al2O3, Physical Review B, Vol. 65 , No. 10, 2002, 104202,
[8] V. V. Hoang, S. K. Oh, Simulation of Structural Properties and Structural Transformation of Glass Al2O3, Physica B: Condensed Matter, Vol. 352, 2004, pp. 73-85,
[9] L. T. Chinh, T. T. Nguyen, T. T. Nguyen, V. V. Le, Molecular Dynamics Simulation of Phase Transformation and Mechanical Behavior in Al2O3 Model, Vacuum, Vol. 167, 2019, pp. 175-181,
[10] N. N. T. Ha, N. V. Hong, P. K. Hung, Network Structure and Dynamics Heterogeneities in Al2O3 System: Insight from Visualization and Analysis of Molecular Dynamics Data, Indian Journal of Physics, Vol. 93 , No. 8, 2019, pp. 971-978,
[11] A. K. Verma, P. Modak, B. K. Bijaya, First-principles Simulations of Thermodynamical and Structural Properties of Liquid Al2O3 Under Pressure, Physical Review B, Vol. 84, No. 17, 2011, pp. 174116,
[12] S. Davis, G. Gutiérrez, Structural, Elastic, Vibrational and Electronic Properties of Glass Al2O3 from Ab Initio Calculations, Journal of Physics: Condensed Matter, Vol. 23, No. 49, 2011, pp. 495401,
[13] L. T. Ha, P. H. Kien, Domain Structural Transition and Structural Heterogeneity in GeO2 Glass Under Densification, ACS omega, Vol. 5, No. 45, 2020, pp. 29092-29101,
[14] P. H. Kien, P. M. An, G. T. T. Trang, P. K. Hung, the Structural Transition Under Compression and Correlation between Structural and Dynamical Heterogeneity for Liquid Al2O3, International Journal of Modern Physics B, Vol. 33, No. 31, 2019, pp. 1950380,