Lattice constants of perovskite-type metal oxides as investigated by molecular dynamics and computer graphics

1993 ◽  
pp. 1017-1020
Author(s):  
Akira Miyamoto ◽  
Kazufumi Matsubara ◽  
Takahiro Hattori ◽  
Momoji Kubo ◽  
Tomoyuki Inui
Keyword(s):  
Molecular Dynamics ◽  
Computer Graphics ◽  
Metal Oxides ◽  
Lattice Constants ◽  
Perovskite Type

Atomic processes in the thermal destruction of zeolites as investigated by molecular dynamics and computer graphics

1995 ◽  
Vol 23 (4) ◽  
pp. 417-423 ◽  
Author(s):  
Yasunori Oumi ◽  
Hideo Yamano ◽  
Momoji Kubo ◽  
Rajappan Vetrivel ◽  
Akira Miyamoto
Keyword(s):  
Molecular Dynamics ◽  
Computer Graphics ◽  
Thermal Destruction ◽  
Atomic Processes

Mechanism of the formation of ultrafine gold particles on MgO(100) as investigated by molecular dynamics and computer graphics

1995 ◽  
Vol 89 (2) ◽  
pp. 131-139 ◽  
Author(s):  
Momoji Kubo ◽  
Ryuji Miura ◽  
Ryo Yamauchi ◽  
Rajappan Vetrivel ◽  
Akira Miyamoto
Keyword(s):  
Molecular Dynamics ◽  
Computer Graphics ◽  
Gold Particles

scholarly journals Synthesis and applications of nanoporous perovskite metal oxides

2018 ◽  
Vol 9 (15) ◽  
pp. 3623-3637 ◽  
Author(s):  
Xiubing Huang ◽  
Guixia Zhao ◽  
Ge Wang ◽  
John T. S. Irvine
Keyword(s):  
Ionic Conductivity ◽  
Metal Oxides ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Oxygen Mobility ◽  
Redox Behaviour ◽  
The Past ◽  
Physical And Chemical ◽  
Perovskite Type ◽  
And Chemical Properties

Perovskite-type metal oxides have been widely investigated and applied in various fields in the past several decades due to their extraordinary variability of compositions and structures with targeted physical and chemical properties (e.g., redox behaviour, oxygen mobility, electronic and ionic conductivity).

Molecular Dynamics Simulation of Germanium Nanoparticles

2003 ◽  
Vol 769 ◽  
Author(s):  
Sang H. Yang ◽  
Rajiv J. Berry
Keyword(s):  
Molecular Dynamics ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Method ◽  
Dynamics Simulation ◽  
Functional Theory ◽  
Bulk Properties ◽  
Lattice Constants ◽  
Semiconductor Thin Films ◽  
Method Of Density Functional

AbstractNanoparticles are known to melt at temperatures well below the bulk melting point. This behavior is being exploited for the recrystallization of Germanium to form large-grain semiconductor thin films on flexible and low temperature substrates. The melting of Ge nanoparticles as a function of size was investigated using the ab-initio Harris functional method of density functional theory (DFT).The DFT code was initially evaluated for its ability to predict the bulk properties of crystalline Ge. A conjugate gradient method was employed for minimizing the multiphase atomic positional parameters of the diamond, BC8 and ST12 structures. The computed lattice constants, bulk moduli, and internal atomic positional parameters were found to agree well with other calculations and with reported experimental results.A constant temperature Nose-Hoover thermostat was added to the DFT code in order to compute thermal properties via molecular dynamics. The simulations were tested on a 13-atom Ge cluster, which was found to melt at 820 K. Further heating resulted in the cluster breaking up into two smaller clusters, which remained stable up to 1300K.

scholarly journals Synthesis of anti-perovskite-type carbides and nitrides from metal oxides and melamine

RSC Advances ◽  
2018 ◽  
Vol 8 (73) ◽  
pp. 42025-42031 ◽  
Author(s):  
Daigorou Hirai ◽  
Hidetake Tanaka ◽  
Daisuke Nishio-Hamane ◽  
Zenji Hiroi
Keyword(s):  
Organic Compound ◽  
Metal Oxides ◽  
Perovskite Type

Four anti-perovskite-type compounds, ZnNNi3, ZnCNi3, SnNCo3, and SnCCo3, are synthesised through reactions between metal oxides and organic compound melamine (C3H6N6).

Study of the Activity of Ga-ZSM-5 in the de-NOx Process by a Combination of Quantum Chemistry, Molecular Dynamics, and Computer Graphics Methods

1995 ◽  
Vol 99 (33) ◽  
pp. 12461-12465 ◽  
Author(s):  
Hiroaki Himei ◽  
Michiyuki Yamadaya ◽  
Momoji Kubo ◽  
Rajappan Vetrivel ◽  
Ewa Broclawik ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computer Graphics ◽  
Quantum Chemistry

Visualization of Electrostatic Dipoles in Molecular Dynamics of Metal Oxides

2012 ◽  
Vol 18 (12) ◽  
pp. 2061-2068 ◽  
Author(s):  
S. Grottel ◽  
P. Beck ◽  
C. Muller ◽  
G. Reina ◽  
J. Roth ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Metal Oxides

Effect of Jahn-Teller distortions on the structural and magnetic ordering in perovskite-type transition-metal oxides

2008 ◽  
Vol 72 (8) ◽  
pp. 1159-1161 ◽  
Author(s):  
Kh. G. Bogdanova ◽  
A. R. Bulatov ◽  
V. A. Golenishchev-Kutuzov ◽  
R. I. Kalimullin ◽  
A. A. Potapov
Keyword(s):  
Transition Metal ◽  
Metal Oxides ◽  
Transition Metal Oxides ◽  
Magnetic Ordering ◽  
Type Transition ◽  
Jahn Teller ◽  
Perovskite Type
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