Computer Simulation of Decaborane Implantation into Silicon, Annealing and Re-crystallization of Silicon

2001 ◽  
Vol 669 ◽  
Author(s):  
Zinetulla Insepov ◽  
Isao Yamada
Keyword(s):  
Molecular Dynamics ◽  
Computer Simulation ◽  
Ion Implantation ◽  
Energy Range ◽  
Linear Dependence ◽  
Md Simulation ◽  
Relaxation Technique ◽  
Si Substrate ◽  
Implantation Process ◽  
Impact Energies

ABSTRACTMolecular Dynamics (MD) and Activation-Relaxation Technique (ART) models of decaborane ion implantation into Si and following rapid thermal annealing (RTA) processes have been developed. The B and Si atomic positions for implantation of accelerated decaborane ions, with total energy 3.5- 15 KeV, into Si substrate were obtained by MD simulation. The main difference between monomer and decaborane ion implantation with the same doses is the formation of a large amorphized area in a subsurface region for the decaborane case. The number of displaced Si atoms shows non-linear energy dependence at low impact energies. At higher energies ofthe investigated range of the decaborane energy range, however, a linear dependence is observed in accordancewith the prediction of the Kinchin-Pease formula. A new method that incorporates Activation-Relaxation Technique (ART) with MD has been developed and used to study re-crystallization of Si amorphized in the implantation process.

Computer Simulation of Annealing after Cluster Ion Implantation

1998 ◽  
Vol 532 ◽  
Author(s):  
Z. Insepov ◽  
T. Aoki ◽  
J. Matsuo ◽  
I. Yamada
Keyword(s):  
Activation Energy ◽  
Molecular Dynamics ◽  
Computer Simulation ◽  
Ion Implantation ◽  
Temperature Region ◽  
Diffusion Coefficients ◽  
Metropolis Monte Carlo ◽  
Cluster Ion ◽  
Higher Temperature ◽  
Substrate Temperatures

ABSTRACTMolecular Dynamics (MD) and Metropolis Monte-Carlo (MMC) models of monomer B and decaborane implantation into Si and following rapid thermal annealing (RTA) processes have been developed in this paper. The implanted B dopant diffusion coefficients were obtained for different substrate temperatures. The simulation of decaborane ion implantation has revealed the formation of an amorphized area in a subsurface region, much larger than that of a single B+ implantation, with the same energy per ion. The B diffusion coefficient shows an unusual temperature dependence with two different activation energies. Low activation energy, less than 0.2, was obtained for a low-temperature region, and a higher activation energy, ˜ 3 ev, for a higher-temperature region which is typical for the RTA processing. The higher activation energy is comparable with the equilibrium activation energy, 3.4 ev, for B diffusion in Si.

Al-Film/Si-Substrate System Nanoscratching Response Based upon Molecular Dynamics Simulation in NEMS

2011 ◽  
Vol 316-317 ◽  
pp. 107-117
Author(s):  
M. Rizwan Malik ◽  
Tie Lin Shi ◽  
Zi Rong Tang ◽  
Ping Peng
Keyword(s):  
Molecular Dynamics ◽  
Coefficient Of Friction ◽  
Md Simulation ◽  
Three Dimensional ◽  
Rake Angle ◽  
Dynamics Simulation ◽  
Si Substrate ◽  
Embedded Atom ◽  
Thin Film Adhesion ◽  
The Coefficient Of Friction

A growing scientific effort is being devoted to the study of nanoscale interface aspects such as thin-film adhesion, abrasive wear and nanofriction at surfaces by using the nanoscratching technique but there remain immense challenges. In this paper, a three-dimensional (3D) model is suggested for the molecular dynamics (MD) simulation and experimental verification of nanoscratching initiated from nano-indentation, carried out using atomic force microscope (AFM) indenters on Al-film/Si-substrate systems. Hybrid potentials such as Morse and Tersoff, and embedded atom methods (EAM) are taken into account together for the first time in this MD simulation (for three scratching conditions: e.g. orientation, depth and speed, and the relationship between forces and related parameters) in order to determine the mechanisms of nanoscratching phenomena. Salient features such as nanoscratching velocity, direction and depth - as well as indenter shape- and size-dependent functions such as scratch hardness, wear and coefficient of friction - are also examined. A remarkable conclusion is that the coefficient of friction clearly depends upon the tool rake-angle and therefore increases sharply for a large negative angle.

SiC nano-dot formation in bulk-Si substrate using hot-C+-ion implantation process

2019 ◽  
Vol 58 (8) ◽  
pp. 081004
Author(s):  
Tomohisa Mizuno ◽  
Masaki Yamamoto ◽  
Shinji Nakada ◽  
Sho Irie ◽  
Takashi Aoki ◽  
...  
Keyword(s):  
Ion Implantation ◽  
Si Substrate ◽  
Implantation Process

Design of potential IKK-β inhibitors using molecular docking and molecular dynamics techniques for their anti-cancer potential

2020 ◽  
Vol 16 ◽  
Author(s):  
Salam Pradeep Singh ◽  
Iftikar Hussain ◽  
Bolin Kumar Konwar ◽  
Ramesh Chandra Deka ◽  
Chingakham Brajakishor Singh
Keyword(s):  
Molecular Dynamics ◽  
Molecular Docking ◽  
Md Simulation ◽  
Inflammatory Diseases ◽  
Binding Free Energy ◽  
Anti Cancer ◽  
Dietary Phytochemicals ◽  
Toxicity Analysis ◽  
The Stability ◽  
Stable Trajectory

Aim and Objective: To evaluate a set of seventy phytochemicals for their potential ability to bind the inhibitor of nuclear factor kappaB kinase beta (IKK-β) which is a prime target for cancer and inflammatory diseases. Materials and Methods: Seventy phytochemicals were screened against IKK-β enzyme using DFT-based molecular docking technique and the top docking hits were carried forward for molecular dynamics (MD) simulation protocols. The adme-toxicity analysis was also carried out for the top docking hits. Results: Sesamin, matairesinol and resveratrol were found to be the top docking hits with a total score of -413 kJ/mol, -398.11 kJ/mol and 266.73 kJ/mol respectively. Glu100 and Gly102 were found to be the most common interacting residues. The result from MD simulation observed a stable trajectory with a binding free energy of -107.62 kJ/mol for matairesinol, -120.37 kJ/mol for sesamin and -40.56 kJ/mol for resveratrol. The DFT calculation revealed the stability of the compounds. The ADME-Toxicity prediction observed that these compounds fall within the permissible area of Boiled-Egg and it does not violate any rule for pharmacological criteria, drug-likeness etc. Conclusion: The study interprets that dietary phytochemicals are potent inhibitors of IKK-β enzyme with favourable binding affinity and less toxic effects. In fact, there is a gradual rise in the use of plant-derived molecules because of its lesser side effects compared to chemotherapy. The study has also provided an insight by which the phytochemicals inhibited the IKK-β enzyme. The investigation would also provide in understanding the inhibitory mode of certain dietary phytochemicals in treating cancer.

scholarly journals Molecular dynamics simulation of sI methane hydrate under compression and tension

2020 ◽  
Vol 18 (1) ◽  
pp. 69-76
Author(s):  
Qiang Wang ◽  
Qizhong Tang ◽  
Sen Tian
Keyword(s):  
Molecular Dynamics ◽  
Methane Hydrate ◽  
Fracture Process ◽  
Md Simulation ◽  
Maximum Stress ◽  
Dynamics Simulation ◽  
Tensile Fracture ◽  
Maximum Compressive Stress ◽  
Motion State ◽  
Stress States

AbstractMolecular dynamics (MD) analysis of methane hydrate is important for the application of methane hydrate technology. This study investigated the microstructure changes of sI methane hydrate and the laws of stress–strain evolution under the condition of compression and tension by using MD simulation. This study further explored the mechanical property and stability of sI methane hydrate under different stress states. Results showed that tensile and compressive failures produced an obvious size effect under a certain condition. At low temperature and high pressure, most of the clathrate hydrate maintained a stable structure in the tensile fracture process, during which only a small amount of unstable methane broke the structure, thereby, presenting a free-motion state. The methane hydrate cracked when the system reached the maximum stress in the loading process, in which the maximum compressive stress is larger than the tensile stress under the same experimental condition. This study provides a basis for understanding the microscopic stress characteristics of methane hydrate.

scholarly journals Fully Atomistic Molecular Dynamics Computation of Physico-Mechanical Properties of PB, PS, and SBS

Nanomaterials ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 1088 ◽  
Author(s):  
Yang Kang ◽  
Dunhong Zhou ◽  
Qiang Wu ◽  
Fuyan Duan ◽  
Rufang Yao ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Strain Rate ◽  
Strain Hardening ◽  
Md Simulation ◽  
Md Simulations ◽  
Strain Rates ◽  
Young’S Moduli ◽  
Plastic Modulus ◽  
Styrene Butadiene ◽  
Butadiene Styrene

The physical properties—including density, glass transition temperature (Tg), and tensile properties—of polybutadiene (PB), polystyrene (PS) and poly (styrene-butadiene-styrene: SBS) block copolymer were predicted by using atomistic molecular dynamics (MD) simulation. At 100 K, for PB and SBS under uniaxial tension with strain rate ε ˙ = 1010 s−1 and 109 s−1, their stress–strain curves had four features, i.e., elastic, yield, softening, and strain hardening. At 300 K, the tensile curves of the three polymers with strain rates between 108 s−1 and 1010 s−1 exhibited strain hardening following elastic regime. The values of Young’s moduli of the copolymers were independent of strain rate. The plastic modulus of PS was independent of strain rate, but the Young’s moduli of PB and SBS depended on strain rate under the same conditions. After extrapolating the Young’s moduli of PB and SBS at strain rates of 0.01–1 s−1 by the linearized Eyring-like model, the predicted results by MD simulations were in accordance well with experimental results, which demonstrate that MD results are feasible for design of new materials.

Sign in / Sign up

Export Citation Format

Share Document