Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations

Mariella Ippolito; Simone Meloni

doi:10.1103/physrevb.83.165209

Atomistic structure of amorphous silicon nitride from classical molecular dynamics simulations

Physical Review B ◽

10.1103/physrevb.83.165209 ◽

2011 ◽

Vol 83 (16) ◽

Cited By ~ 22

Author(s):

Mariella Ippolito ◽

Simone Meloni

Keyword(s):

Molecular Dynamics ◽

Silicon Nitride ◽

Molecular Dynamics Simulations ◽

Amorphous Silicon ◽

Amorphous Silicon Nitride ◽

Classical Molecular Dynamics ◽

Dynamics Simulations ◽

Atomistic Structure

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Molecular dynamics simulations of the atomistic structure of the intergranular film between silicon nitride grains: Effect of composition, thickness, and surface vacancies

Materials Science and Engineering A ◽

10.1016/j.msea.2006.01.009 ◽

2006 ◽

Vol 422 (1-2) ◽

pp. 115-122 ◽

Cited By ~ 9

Author(s):

Stephen H. Garofalini

Keyword(s):

Molecular Dynamics ◽

Silicon Nitride ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations ◽

Atomistic Structure

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Enzymatic and Inhibition Mechanism of Human Aromatase (CYP19A1) Enzyme. A Computational Perspective from QM/MM and Classical Molecular Dynamics Simulations

Mini-Reviews in Medicinal Chemistry ◽

10.2174/1389557516666160623101129 ◽

2016 ◽

Vol 16 (14) ◽

pp. 1112-1124 ◽

Cited By ~ 13

Author(s):

Jacopo Sgrignani ◽

Andrea Cavalli ◽

Giorgio Colombo ◽

Alessandra Magistrato

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Inhibition Mechanism ◽

Classical Molecular Dynamics ◽

Computational Perspective ◽

Human Aromatase ◽

Dynamics Simulations

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Characterization of amorphous Si generated through classical molecular dynamics simulations

2017 Spanish Conference on Electron Devices (CDE) ◽

10.1109/cde.2017.7905213 ◽

2017 ◽

Author(s):

Ivan Santos ◽

Pedro Lopez ◽

Maria Aboy ◽

Luis A. Marques ◽

Lourdes Pelaz

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Classical Molecular Dynamics ◽

Amorphous Si ◽

Dynamics Simulations

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On the structure of biomedical silver-doped phosphate-based glasses from molecular dynamics simulations

Physical Chemistry Chemical Physics ◽

10.1039/c4cp00574k ◽

2014 ◽

Vol 16 (39) ◽

pp. 21135-21143 ◽

Cited By ~ 10

Author(s):

Richard I. Ainsworth ◽

Jamieson K. Christie ◽

Nora H. de Leeuw

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

First-principles and classical molecular dynamics simulations have been carried out on undoped and silver-doped phosphate-based glasses with 50 mol% P2O5, 0–20 mol% Ag2O, and varying amounts of Na2O and CaO.

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Fracture of Nanophase Ceramics: A Molecular-Dynamics Study

MRS Proceedings ◽

10.1557/proc-457-187 ◽

1996 ◽

Vol 457 ◽

Author(s):

Aiichiro Nakano ◽

Rajiv K. Kalia ◽

Andrey Omeltchenko ◽

Kenji Tsuruta ◽

Priya Vashishta

Keyword(s):

Molecular Dynamics ◽

Silicon Nitride ◽

Load Balancing ◽

Molecular Dynamics Simulations ◽

Dynamic Fracture ◽

Parallel Computers ◽

Fracture Surfaces ◽

Affine Structures ◽

Dynamics Simulations ◽

Multiscale Algorithms

ABSTRACTNew multiscale algorithms and a load-balancing scheme are combined for molecular-dynamics simulations of nanocluster-assembled ceramics on parallel computers. Million-atom simulations of the dynamic fracture in nanophase silicon nitride reveal anisotropie self-affine structures and crossover phenomena associated with fracture surfaces.

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Classical molecular dynamics simulations for non-equilibrium correlated plasmas

10.1063/1.4975730 ◽

2017 ◽

Author(s):

S. Ferri ◽

A. Calisti ◽

B. Talin

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Classical Molecular Dynamics ◽

Dynamics Simulations ◽

Non Equilibrium

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Structure and dynamics of B2O3 melts and glasses: From ab initio to classical molecular dynamics simulations

Computational Materials Science ◽

10.1016/j.commatsci.2018.12.001 ◽

2019 ◽

Vol 159 ◽

pp. 73-85 ◽

Cited By ~ 6

Author(s):

C. Scherer ◽

F. Schmid ◽

M. Letz ◽

J. Horbach

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Structure And Dynamics ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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Alignment of Ba–O divacancies as a mechanism for polarization imprint in BaTiO3 as revealed by first principles and classical molecular dynamics simulations

Applied Physics Letters ◽

10.1063/1.3367751 ◽

2010 ◽

Vol 96 (12) ◽

pp. 122904 ◽

Cited By ~ 3

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

First Principles ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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Umbrella Sampling of Solute Vibrational Line Shifts in Mixed Quantum−Classical Molecular Dynamics Simulations†

The Journal of Physical Chemistry B ◽

10.1021/jp075038d ◽

2008 ◽

Vol 112 (2) ◽

pp. 313-320 ◽

Cited By ~ 2

Author(s):

Christine M. Morales ◽

Ward H. Thompson

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Umbrella Sampling ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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Combined ab initio and classical molecular dynamics simulations of alkyl-lithium aggregates in ethereal solutions

Theoretical Chemistry Accounts ◽

10.1007/s00214-008-0471-2 ◽

2008 ◽

Vol 121 (5-6) ◽

pp. 321-326 ◽

Cited By ~ 6

Author(s):

Hassan K. Khartabil ◽

Marilia T. C. Martins-Costa ◽

Philippe C. Gros ◽

Yves Fort ◽

Manuel F. Ruiz-López

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

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