Medium-range order in amorphous selenium: Molecular dynamics simulations

2003 ◽  
Vol 67 (10) ◽  
Author(s):  
Kazuma Nakamura ◽  
Atsushi Ikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Range Order ◽  
Amorphous Selenium ◽  
Medium Range Order ◽  
Medium Range ◽  
Dynamics Simulations

scholarly journals Origin of short- and medium-range order in supercooled liquid Ge3Sb2Te6 using ab initio molecular dynamics simulations

2020 ◽  
Vol 22 (17) ◽  
pp. 9759-9766
Author(s):  
Chong Qiao ◽  
Y. R. Guo ◽  
Songyou Wang ◽  
Yu Jia ◽  
Cai-Zhuang Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Bond Angle ◽  
Supercooled Liquid ◽  
Range Order ◽  
Ab Initio Molecular Dynamics ◽  
Medium Range Order ◽  
Medium Range ◽  
Dynamics Simulations

The disordered clusters in Ge3Sb2Te6 change to ordered octahedrons by adjustment of the bond-angle relationship as the temperature decreases.

Atomic Migration in Bulk and Thin Film L10 Alloys: Experiments and Molecular Dynamics Simulations

2007 ◽  
Vol 263 ◽  
pp. 41-50 ◽  
Author(s):  
Veronique Pierron-Bohnes ◽  
R.V.P. Montsouka ◽  
Christine Goyhenex ◽  
T. Mehaddene ◽  
Leila Messad ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Long Range ◽  
Range Order ◽  
Magnetic Storage ◽  
Thermodynamic Quantities ◽  
Long Range Order ◽  
Tight Binding Approximation ◽  
Densities Of States ◽  
Dynamics Simulations

Ferromagnetic L10 ordered alloys are extensively studied nowadays as good candidates for high density magnetic storage media due to their high magnetic anisotropy, related to their chemical order anisotropy. Epitaxial thin bilayers NiPt/FePt/MgO(001) have been grown at 700 K and annealed at 800 K and 900 K. At 800 K, the L10 long-range order increases without measurable interdiffusion. At 900 K, the interdiffusion takes place without destroying the L10 long-range order. This surprising observation can be explained by different diffusion mechanisms that are energetically compared using molecular dynamics simulations in CoPt in the second moment tight binding approximation. In addition, the frequencies of the normal modes of vibration have been measured in FePd, CoPt and FePt single crystals using inelastic neutron scattering. The measurements were performed in the L10 ordered structure at 300 K. From a Born-von Karman fit, we have calculated the phonon densities of states. The migration energies in the 3 systems have been estimated using the model developed by Schober et al. (1981). The phonon densities of states have also been used to calculate several thermodynamic quantities as the vibration entropy and the Debye temperature.

Short- and medium-range structure of amorphous zircon from molecular dynamics simulations

2006 ◽  
Vol 74 (21) ◽  
Author(s):  
Jincheng Du ◽  
Ram Devanathan ◽  
L. René Corrales ◽  
William J. Weber ◽  
Alastair N. Cormack
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Medium Range ◽  
Dynamics Simulations

The impact of chemical structure on the formation of the medium-range order and dynamical properties of selected antifungal APIs

2020 ◽  
Vol 22 (48) ◽  
pp. 28202-28212 ◽  
Author(s):  
Dawid Heczko ◽  
Karolina Jurkiewicz ◽  
Magdalena Tarnacka ◽  
Joanna Grelska ◽  
Roman Wrzalik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Chemical Structure ◽  
Range Order ◽  
Medium Range Order ◽  
Medium Range ◽  
Dynamical Properties ◽  
The Impact

Small variations in the chemical structure affect the formation of the medium-range order and molecular dynamics in antifungal pharmaceuticals.

scholarly journals Wide-angle X-ray diffraction and molecular dynamics study of medium-range order in ambient and hot water

2011 ◽  
Vol 13 (44) ◽  
pp. 19997 ◽  
Author(s):  
Congcong Huang ◽  
K. T. Wikfeldt ◽  
D. Nordlund ◽  
U. Bergmann ◽  
T. McQueen ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Range Order ◽  
Hot Water ◽  
Wide Angle ◽  
X Ray Diffraction ◽  
Medium Range Order ◽  
X Ray ◽  
Medium Range
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