Modeling the effect of the addition of alumina on structural characteristics and tensile deformation response of aluminosilicate glasses

Benitez, Tobias; Murillo, John S. Rivas; Ligny, Dominique de; Travitzky, Nahum; Oliveira, Antônio Pedro Novaes de; Hotza, Dachamir

doi:10.1016/j.ceramint.2020.05.273

Cited by 6 publications

(3 citation statements)

References 18 publications

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“…After, a model is cooled down to different temperatures 3000, 2000, 1500, 1000, and final 600 K, with the rate of 10 -11 K/s. Then it is compressed to a different pressures (5,10,15,20,25,30,35,40,45,50,55, 60 GPa) and relaxed for 210 6 time steps. In this way, we formed two pure Al2O3 and SiO2 at ambient pressure and temperature of 300 K to compare to AS2 model.…”

Section: Methodsmentioning

confidence: 99%

“…They found that the fastest/slowest atoms tend to form clusters, depending on temperature and their mean cluster size. According to Liu et al [29] and Benitez et al [30] [31] reported that the structure of AS2 is that of a disordered tetrahedral network. The packing of AlO4 tetrahedra is significantly different from that of SiO4 tetrahedra in that Al is complicated with a relatively high probability in small-membered rings and in triclusters in which an O atom is surrounded by 4 Si (Al) atoms.…”

Section: Introductionmentioning

confidence: 99%

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Molecular Dynamics Simulation to Investigate the Effect of Al2O3 Doping and Compression on the Structural Properties of Aluminium Silicate Glass

Kien

Monesaykham

Trang

2022

J. Hum. Earth Future

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In this paper, we have performed molecular dynamics simulation to investigate the effect of Al2O3 doping and compression on the structural properties of aluminium silicate (AS2) glass. The structural properties are examined via TOx units, OTy linkages, the average bond angle distributions, order parameters, and cluster function. The result shows that the network structure of AS2 is mainly built by TOx units and OTy linkages (T = Si or Al, x = 3-7, y = 2-4). We found that in AS2 glass, the subnet structure performed by the perfect SiOx units is not transfigured. Meanwhile, the AlOx units are significantly distorted. The structural organization of the SiO4-network in AS2 glass is not dependent on Al2O3doping. Moreover, the degree of structural homogenous significantly depends on compression. In the range of 15–25 GPa, the structural homogenous of AS2 is caused by the mobility of all atoms, tightly related to the glass-glass transition. Our work is expected to support finding the AS2 compositions that can produce hard and damage-tolerant glasses in the higher pressure region. Doi: 10.28991/HEF-2022-03-02-03 Full Text: PDF

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Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Simulation to Investigate the Effect of Al2O3 Doping and Compression on the Structural Properties of Aluminium Silicate Glass

Kien

Monesaykham

Trang

2022

J. Hum. Earth Future

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“…In the first region, the material maintains its initial state after the applied force is removed. The principal deformation parameters in this elasticity region follow Hooke's law formulas [12], and allow the calculation of the slope. The second region relates to plasticity; the atomic bonds undergo stretching, leading to the formation of dislocations and defects that ultimately impede atomic movement.…”

Section: Introductionmentioning

confidence: 99%

Microstructural Evolution of Al under Computational Analysis of Uniaxial [100] Compression

Taoufiki,

Chabba,

Mes-Adi

et al. 2024

JERA

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The strain rate exerts a profound influence on the mechanical characteristics of nanomaterials. To investigate this phenomenon, the molecular dynamics approach was employed to examine the impact of uniaxial compression along the [100] crystallographic direction in monocrystalline Al. The purpose of this research was to determine the differences in reactions observed during the elastic and plastic phases. It employed the Embedded Atom Method (EAM) as well as the Modified Embedded Atom Method (MEAM) potentials at 300 K. A comparative analysis of the outcomes from these potentials demonstrated considerable disparities. The results encompassed the percentage distribution of crystal structures (fcc, hcp, bcc, and others) as well as their atomic configurations. Several analytical factors were examined, including the strain-stress curve, the radial distribution function (RDF), the common neighbor analysis (CAN). The applied MEAM potential represents a subsequent occurrence of transitions following EAM, encompassing both increasing and decreasing phase transitions.

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Mechanical and viscoelastic characterization of Al2O3 based polymer nanocomposites: An experimental and molecular dynamics simulation approach

Ain,

Wani,

Sehgal

et al. 2024

Computational Materials Science

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Modeling the effect of the addition of alumina on structural characteristics and tensile deformation response of aluminosilicate glasses

Cited by 6 publications

References 18 publications

Molecular Dynamics Simulation to Investigate the Effect of Al2O3 Doping and Compression on the Structural Properties of Aluminium Silicate Glass

Molecular Dynamics Simulation to Investigate the Effect of Al2O3 Doping and Compression on the Structural Properties of Aluminium Silicate Glass

Microstructural Evolution of Al under Computational Analysis of Uniaxial [100] Compression

Mechanical and viscoelastic characterization of Al2O3 based polymer nanocomposites: An experimental and molecular dynamics simulation approach

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