Medium-range order in amorphous selenium: Molecular dynamics simulations

2003 ◽  
Vol 67 (10) ◽  
Author(s):  
Kazuma Nakamura ◽  
Atsushi Ikawa
2020 ◽  
Vol 22 (17) ◽  
pp. 9759-9766
Author(s):  
Chong Qiao ◽  
Y. R. Guo ◽  
Songyou Wang ◽  
Yu Jia ◽  
Cai-Zhuang Wang ◽  
...  

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


2007 ◽  
Vol 263 ◽  
pp. 41-50 ◽  
Author(s):  
Veronique Pierron-Bohnes ◽  
R.V.P. Montsouka ◽  
Christine Goyhenex ◽  
T. Mehaddene ◽  
Leila Messad ◽  
...  

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.


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

2020 ◽  
Vol 22 (48) ◽  
pp. 28202-28212 ◽  
Author(s):  
Dawid Heczko ◽  
Karolina Jurkiewicz ◽  
Magdalena Tarnacka ◽  
Joanna Grelska ◽  
Roman Wrzalik ◽  
...  

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


2011 ◽  
Vol 13 (44) ◽  
pp. 19997 ◽  
Author(s):  
Congcong Huang ◽  
K. T. Wikfeldt ◽  
D. Nordlund ◽  
U. Bergmann ◽  
T. McQueen ◽  
...  

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