Static and dynamic properties of liquid Zn, Cd and Hg divalent metals: An orbital free ab initio molecular dynamics study

2014 ◽  
Vol 406 ◽  
pp. 45-53 ◽  
Author(s):  
Mohammad Riazuddin Molla ◽  
A.Z. Ziauddin Ahmed ◽  
Horipada Sarker ◽  
G.M. Bhuiyan ◽  
M.R. Amin ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics ◽  
Divalent Metals ◽  
Orbital Free

Ab initio molecular dynamics study on local structure and dynamic properties of liquid Ni62Nb38 alloy

2021 ◽  
Vol 27 ◽  
pp. 102207
Author(s):  
Feiyun Chen ◽  
Chengcheng Cao ◽  
Qiu Zhong ◽  
Jianjun Liu ◽  
Liping Yang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Local Structure ◽  
Dynamic Properties ◽  
Ab Initio Molecular Dynamics

An Ab Initio Molecular Dynamics Simulation of Femtosecond Laser Processing of Germanium

2013 ◽  
Author(s):  
Pengfei Ji ◽  
Yuwen Zhang
Keyword(s):  
Molecular Dynamics ◽  
Femtosecond Laser ◽  
Ab Initio ◽  
Laser Processing ◽  
Density Functional ◽  
Dynamic Properties ◽  
Dynamics Simulation ◽  
Femtosecond Laser Irradiation ◽  
Ab Initio Molecular Dynamics ◽  
Femtosecond Laser Processing

An ab initio molecular dynamics study of femtosecond laser processing of germanium is presented in this paper. The method based on the finite temperature density functional theory is adopted to probe the nanostructure change, thermal motion of the atoms, dynamic property of the velocity autocorrelation, and the vibrational density of states. Starting from a cubic system at room temperature (300 K) containing 64 germanium atoms with an ordered arrangement of 1.132 nm in each dimension, the femtosecond laser processing is simulated by imposing the Nose Hoover thermostat to the electron subsystem lasting for ∼100 fs and continuing with microcanonical ensemble simulation of ∼200 fs. The simulation results show solid, liquid and gas phases of germanium under adjusted intensities of the femtosecond laser irradiation. We find the irradiated germanium distinguishes from the usual germanium crystal by analyzing their melting and dynamic properties.

Orbital free ab initio molecular dynamics study of expanded liquid Cs

1999 ◽  
Vol 250-252 ◽  
pp. 163-167 ◽  
Author(s):  
S. Gómez ◽  
L.E. González ◽  
D.J. González ◽  
M.J. Stott ◽  
S. Dalgiç ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Orbital Free
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