Molecular-dynamics simulations using a Pauling type pairwise potential have been carried out in order to study the structure of the surface of γ-Al2O3. Starting from an ideal (100) face, a reconstruction process occurs in which the unbalanced coordination of surface ions tends to fulfill their coordination capabilities. Oxygen ions come to the...
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April 28, 2017 (v1)PublicationUploaded on: March 27, 2023
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May 8, 2017 (v1)Publication
The total and partial radial distribution functions g(r) and the corresponding structure factors S(q) were calculated based on molecular-dynamics simulations in the microcanonical ensemble of liquid aluminum oxide. The simulations were performed in the temperature range 2300-3000 K in order to explore the temperature dependence of the...
Uploaded on: March 27, 2023 -
May 8, 2017 (v1)Publication
Molecular-dynamics simulations of the (0001) surface Of Cr2O3 were carried out in the [300-2800 K] range of temperatures using a classical Pauling-type pair potential. The analysis of the structural data shows a strong surface relaxation in agreement with experiment. Both static and dynamic surface properties indicate that a surface melting...
Uploaded on: December 4, 2022 -
May 8, 2017 (v1)Publication
Molecular dynamics simulations in the microcanonical ensemble of liquid yttrium oxide were performed at a temperature of 3100 K. Three different Y/O ratios were used in order to find out what the role of nonstoichiometry is in the process of melting and disordering of the liquid at high temperatures. Our simulations indicate that when no oxygen...
Uploaded on: December 4, 2022