Preparation, Structure, And Electronic Properties Of Amorphous Gaas By Tight-Binding Molecular Dynamics

1993 ◽  
Vol 321 ◽  
Author(s):  
C. Molteni ◽  
L. Colombo ◽  
L. Miglio
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Large Scale ◽  
Tight Binding ◽  
Computer Experiment ◽  
Dynamics Simulation ◽  
First Principles Calculations ◽  
Amorphous Network ◽  
Large Scale Simulations

ABSTRACTWe investigate the short-range structural properties of a-GaAs as obtained in a computer experiment based on a tight-binding molecular dynamics simulation. The amorphous configuration is obtained by quenching a liquid sample well equilibrated at T=1600 K. A detailed characterization of the topology and defect distribution of the amorphous network is presented and discussed. The electronic structure of our sample is calculated as well. Finally, we discuss the reliability and transferability of the present computational scheme for large-scale simulations of compound semiconductor materials by comparing our results to first-principles calculations.

Defect Induced Amortization in Silicon: A Tight Binding Molecular Dynamics Simulation

1993 ◽  
Vol 321 ◽  
Author(s):  
D. Maric ◽  
L. Colombo
Keyword(s):  
Molecular Dynamics ◽  
Electronic Properties ◽  
Structural Properties ◽  
Crystalline Silicon ◽  
Ion Beam ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Rapid Quench ◽  
Amorphous Network ◽  
Different Temperatures

ABSTRACTWe present an investigation on the amorphization process of crystalline silicon induced by ion beam bombardment by simulating the insertion of self-interstitials at different temperatures. The simulation is carried out by tight-binding molecular dynamics which allows for a detailed characterization of the chemical bonding and electronic properties of the irradiated samples. The irradiation process consists of two steps: (i) insertion of defects at a constant rate; (ii) annealing of the sample and observation of its structural properties. Thanks to the large size of the simulation cell (up to 276 atoms) we can characterize the amorphous network both on the short-range and Medium-range length scale. Electronic properties are investigated as well and their evolution is monitored during the insertion process. Finally, we present a thorough comparison of the structural properties of the irradiated sample with amorphous silicon as obtained by rapid quench from the Melt.

Li deposition and desolvation with electron transfer at a silicon/propylene-carbonate interface: transition-state and free-energy profiles by large-scale first-principles molecular dynamics

2018 ◽  
Vol 20 (17) ◽  
pp. 11586-11591 ◽  
Author(s):  
Tsukuru Ohwaki ◽  
Taisuke Ozaki ◽  
Yukihiro Okuno ◽  
Tamio Ikeshoji ◽  
Hideto Imai ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
First Principles ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Charge Transfer Process ◽  
Energy Profiles ◽  
Process Coupling ◽  
Free Energy Profiles ◽  
First Principles Molecular Dynamics

We report the result of a large-scale first-principles molecular dynamics simulation under different electric biases performed to understand the charge transfer process coupling with lithium deposition and desolvation processes.

LARGE-SCALE MOLECULAR-DYNAMICS SIMULATION OF 19 BILLION PARTICLES

2004 ◽  
Vol 15 (01) ◽  
pp. 193-201 ◽  
Author(s):  
KAI KADAU ◽  
TIMOTHY C. GERMANN ◽  
PETER S. LOMDAHL
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Atomistic Simulations ◽  
Huge Number ◽  
Physical Problems ◽  
Efficient Data ◽  
Dynamics Simulations ◽  
Large Scale Simulations ◽  
Efficient Data Analysis

We have performed parallel large-scale molecular-dynamics simulations on the QSC-machine at Los Alamos. The good scalability of the SPaSM code is demonstrated together with its capability of efficient data analysis for enormous system sizes up to 19 000 416 964 particles. Furthermore, we introduce a newly-developed graphics package that renders in a very efficient parallel way a huge number of spheres necessary for the visualization of atomistic simulations. These abilities pave the way for future atomistic large-scale simulations of physical problems with system sizes on the μ-scale.

Defect Induced Amortization in Silicon: A Tight Binding Molecular Dynamics Simulation

1993 ◽  
Vol 316 ◽  
Author(s):  
D. Maric ◽  
L. Colombo
Keyword(s):  
Molecular Dynamics ◽  
Electronic Properties ◽  
Structural Properties ◽  
Crystalline Silicon ◽  
Ion Beam ◽  
Tight Binding ◽  
Dynamics Simulation ◽  
Rapid Quench ◽  
Amorphous Network ◽  
Different Temperatures

ABSTRACTWe present an investigation on the amorphization process of crystalline silicon induced by ion beam bombardment by simulating the insertion of self-interstitials at different temperatures. The simulation is carried out by tight-binding molecular dynamics which allows for a detailed characterization of the chemical bonding and electronic properties of the irradiated samples. The irradiation process consists of two steps: (i) insertion of defects at a constant rate; (ii) annealing of the sample and observation of its structural properties. Thanks to the large size of the simulation cell (up to 276 atoms) we can characterize the amorphous network both on the short-range and medium-range length scale. Electronic properties are investigated as well and their evolution is monitored during the insertion process. Finally, we present a thorough comparison of the structural properties of the irradiated sample with amorphous silicon as obtained by rapid quench from the melt.

scholarly journals A Linked-Cell Domain Decomposition Method for Molecular Dynamics Simulation on a Scalable Multiprocessor

1992 ◽  
Vol 1 (2) ◽  
pp. 153-161 ◽  
Author(s):  
L.H. Yang ◽  
E.D. Brooks III ◽  
J. Belak
Keyword(s):  
Molecular Dynamics ◽  
Large Scale ◽  
Domain Decomposition Method ◽  
Dynamics Simulation ◽  
Parallel Computer ◽  
Interprocessor Communication ◽  
Programming Paradigm ◽  
C Preprocessor ◽  
Large Scale Simulations ◽  
Cell Data

A molecular dynamics algorithm for performing large-scale simulations using the Parallel C Preprocessor (PCP) programming paradigm on the BBN TC2000, a massively parallel computer, is discussed. The algorithm uses a linked-cell data structure to obtain the near neighbors of each atom as time evoles. Each processor is assigned to a geometric domain containing many subcells and the storage for that domain is private to the processor. Within this scheme, the interdomain (i.e., interprocessor) communication is minimized.

Interatomic Potentials From First-Principles Calculations

1992 ◽  
Vol 291 ◽  
Author(s):  
Furio Ercolessi ◽  
James B. Adams
Keyword(s):  
Ab Initio ◽  
First Principles ◽  
Large Scale ◽  
Condensed Matter ◽  
Interatomic Potentials ◽  
First Principles Calculations ◽  
Large Scale Simulations

ABSTRACTWe propose a new scheme to extract “optimal” interatomic potentials starting from a large number of atomic configurations (and their forces) obtained from first-principles calculations. The method appears to be able to overcome the difficulties encountered by traditional fitting approaches when using rich and complex analytical forms, and constitute a step forward towards large-scale simulations of condensed matter systems with a degree of accuracy comparable to that obtained by ab initio methods. A first exploratory application to aluminum is presented.

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