The structural transition under compression and correlation between structural and dynamical heterogeneity for liquid Al2O3

被引：2

作者：

Kien, P. H. ^{[1
]}

An, P. M. ^{[1
]}

Trang, G. T. T. ^{[1
]}

Hung, P. K. ^{[2
]}

机构：

[1] Thai Nguyen Univ Educ, Dept Phys, 20 Luong Ngoc Quyen, Thai Nguyen, Vietnam

[2] Hanoi Univ Technol, Dept Computat Phys, 1 Dai Co Viet, Hanoi, Vietnam

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2019年 / 33卷 / 31期

关键词：

Molecular dynamics; liquid; dynamical heterogeneity; network structure; cluster; diffusion; MOLTEN ALUMINA; DIFFRACTION; DIFFUSION; SILICATE;

D O I：

10.1142/S0217979219503806

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

This study reported a simulation of structural transition and correlation between structural and dynamical heterogeneity (DH) for liquid Al2O3. Structural characteristics of liquid Al2O3 were clarified through the pair radial distribution functions, the distribution of AlOx and OAly (x = 3, 4, 5, 6; y = 1, 2, 3) basic structural units, angle and bond length distribution and 3D visualization. Simulation results revealed that network structure of liquid Al2O3 is built mainly by AlO3, AlO4, AlO5 and AlO6 units that are linked to each other through common oxygen atoms. We found the existence of separate AlO4-, AlO5- and AlO6- phases where the mobility of atoms can be determined. The atoms in AlO4- phase are more mobile than the ones in AlO5- and AlO6- phases. The existence of separate phases is evidence of DH in liquid Al2O3. Moreover, the selfdiffusion of Al and O atoms was also discussed via characteristics of separate AlO4-, AlO5- and AlO6- phases.

引用

页数：13

共 26 条

[1] Structure of liquid aluminum oxide [J].

Ansell, S ;

Krishnan, S ;

Weber, JKR ;

Felten, JJ ;

Nordine, PC ;

Beno, MA ;

Price, DL ;

Saboungi, ML .

PHYSICAL REVIEW LETTERS, 1997, 78 (03) :464-466

[2]

Belashchenko D.K., 1997, RUSS CHEM REV+, V66, P733, DOI [10.1070/RC1997v066n09ABEH000236, DOI 10.1070/RC1997V066N09ABEH000236]

[3] Reverse Monte Carlo modeling of amorphous silicon [J].

Biswas, P ;

Atta-Fynn, R ;

Drabold, DA .

PHYSICAL REVIEW B, 2004, 69 (19) :195207-1

[4] Metastable silica high pressure polymorphs as structural proxies of deep Earth silicate melts [J].

Bykova, E. ;

Bykov, M. ;

Cernok, A. ;

Tidholm, J. ;

Simak, S. I. ;

Hellman, O. ;

Belov, M. P. ;

Abrikosov, I. A. ;

Liermann, H. -P. ;

Hanfland, M. ;

Prakapenka, V. B. ;

Prescher, C. ;

Dubrovinskaia, N. ;

Dubrovinsky, L. .

NATURE COMMUNICATIONS, 2018, 9

[5] Structural properties of liquid Al2O3:: A molecular dynamics study [J].

Gutiérrez, G ;

Belonoshko, AB ;

Ahuja, R ;

Johansson, B .

PHYSICAL REVIEW E, 2000, 61 (03) :2723-2729

[6]

Gutiérrez G, 2002, PHYS REV B, V65, DOI [10.1103/PhysRevB.65.104202, 10.1103/PhysRevB.65.012101]

[7] Network structure and dynamics heterogeneities in Al2O3 system: insight from visualization and analysis of molecular dynamics data [J].

Ha, N. T. T. ;

Hong, N. V. ;

Hung, P. K. .

INDIAN JOURNAL OF PHYSICS, 2019, 93 (08) :971-978

[8] Fast x-ray scattering measurements on molten alumina using a 120° curved position sensitive detector [J].

Hennet, L ;

Thiaudière, D ;

Gailhanou, M ;

Landron, C ;

Coutures, JP ;

Price, DL .

REVIEW OF SCIENTIFIC INSTRUMENTS, 2002, 73 (01) :124-129

[9] The structural transition under densification and the relationship between structure and density of silica glass [J].

Hong, N. V. ;

Vinh, L. T. ;

Hung, P. K. ;

Dung, M. V. ;

Yen, N. V. .

EUROPEAN PHYSICAL JOURNAL B, 2019, 92 (08)

[10] Polyamorphism and origin of spatially heterogeneous dynamics in network-forming liquids under compression: Insight from visualization of molecular dynamics data [J].

Hong, N. V. ;

Lan, M. T. ;

Nhan, N. T. ;

Hung, P. K. .

APPLIED PHYSICS LETTERS, 2013, 102 (19)

← 1 2 3 →