Defect-free interface between amorphous (Al2O3)1−x(SiO2)x and GaN(0001) revealed by first-principles simulated annealing technique

2021 ◽  
Vol 119 (1) ◽  
pp. 011602
Author(s):  
Kenta Chokawa ◽  
Kenji Shiraishi ◽  
Atsushi Oshiyama
Keyword(s):  
Simulated Annealing ◽  
First Principles ◽  
Free Interface ◽  
Amorphous Al2o3

A new phase in the decomposition of Mg(BH4)2: first-principles simulated annealing

2009 ◽  
Vol 19 (38) ◽  
pp. 7081 ◽  
Author(s):  
M. J. van Setten ◽  
W. Lohstroh ◽  
M. Fichtner
Keyword(s):  
Simulated Annealing ◽  
First Principles ◽  
New Phase

First principles study of interfacial adhesion: The Mo/MoSi2 Interface With and Without Impurities

1993 ◽  
Vol 314 ◽  
Author(s):  
T. Hong ◽  
J. R. Smith ◽  
D. J. Srolovitz
Keyword(s):  
First Principles ◽  
Interfacial Adhesion ◽  
Density Functional ◽  
Local Density ◽  
Interfacial Strength ◽  
Impurity Effects ◽  
Adhesive Properties ◽  
Free Interface ◽  
Adhesive Energy ◽  
Substitutional Impurities

AbstractAdhesive properties of the Mo(001)//MoSi2 (001) heterophase interface with and without C, O, B, S, and Nb impurities are calculated using a first principles local density functional approach. The adhesive energy and interfacial strength of the impurity-free interface are 10% to 15% smaller than the respective values for cleavage along the (001) planes of Mo and MoSi2. All of the impurities were found to decrease the Mo//MoSi2 adhesive energy. The substitutional impurities S and Nb decrease the interfacial strength, while the interstitial impurities C, O, and B increase it. All of the impurities increase the interfacial spacing in proportion to their covalent radii. The impurity effects on adhesion may be described in terms of competing bonding and strain effects.

Lowest-energy structures of cationic P2m+1+ (m=1–12) clusters from first-principles simulated annealing

2010 ◽  
Vol 485 (1-3) ◽  
pp. 26-30 ◽  
Author(s):  
Tao Xue ◽  
Jing Luo ◽  
Si Shen ◽  
Fengyu Li ◽  
Jijun Zhao
Keyword(s):  
Simulated Annealing ◽  
First Principles

scholarly journals First-Principles Study of Amorphous Al2O3 ALD Coating in Li-S Battery Electrode Design

Energies ◽  
2022 ◽  
Vol 15 (1) ◽  
pp. 390
Author(s):  
Jake A. Klorman ◽  
Qing Guo ◽  
Kah Chun Lau
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Atomic Layer ◽  
High Volume ◽  
Fundamental Study ◽  
Shuttle Effect ◽  
Lithium Sulfide ◽  
Battery Electrode ◽  
Battery Technology ◽  
Amorphous Al2o3

The Li-S battery is exceptionally appealing as an alternative candidate beyond Li-ion battery technology due to its promising high specific energy capacity. However, several obstacles (e.g., polysulfides’ dissolution, shuttle effect, high volume expansion of cathode, etc.) remain and thus hinder the commercialization of the Li-S battery. To overcome these challenges, a fundamental study based on atomistic simulation could be very useful. In this work, a comprehensive investigation of the adsorption of electrolyte (solvent and salt) molecules, lithium sulfide, and polysulfide (Li2Sx with 2 ≤x≤ 8) molecules on the amorphous Al2O3 atomic layer deposition (ALD) surface was performed using first-principles density functional theory (DFT) calculations. The DFT results indicate that the amorphous Al2O3 ALD surface is selective in chemical adsorption towards lithium sulfide and polysulfide molecules compared to electrolytes. Based on this work, it suggests that the Al2O3 ALD is a promising coating material for Li-S battery electrodes to mitigate the shuttling problem of soluble polysulfides.

DETERMINATION OF THE GROUND-STATE GEOMETRIES OF COPPER CLUSTERS BY SIMULATED ANNEALING WITHIN AN EQUIVALENT CRYSTAL APPROACH

2003 ◽  
Vol 17 (03) ◽  
pp. 273-279
Author(s):  
AMITAVA BANERJEA ◽  
RADHIKA PROSAD DATTA ◽  
ABHIJIT MOOKERJEE ◽  
A. K. BHATTACHARYYA
Keyword(s):  
Simulated Annealing ◽  
First Principles ◽  
Monte Carlo Algorithm ◽  
Equilibrium Geometry ◽  
Efficient Tool ◽  
Copper Clusters ◽  
Atom Clusters ◽  
Metropolis Monte Carlo ◽  
Semi Empirical

We determine the lowest energy structures of small (11–20 atoms) copper clusters. The semi-empirical Equivalent Crystal Theory (ECT) is used in conjunction with the Metropolis Monte Carlo algorithm to determine the equilibrium geometry of each cluster via simulated annealing. The optimum structures of the clusters in this size range are found to be derived from icosahedral structures. The 13-atom cluster is an icosahedron and the 19-atom is a double-icosahedron. The other sizes show structures related to these. The 11-atom clusters, however, show somewhat different structures. We propose the ECT as an efficient tool for developing starting structures for more chemically accurate, first principles and therefore computationally very demanding, approaches.

Determination of Total Energy Tight Binding Parameters from First Principles Calculations Using Adaptive Simulated Annealing

2001 ◽  
Vol 700 ◽  
Author(s):  
Anders G. Froseth ◽  
Peter Derlet ◽  
Ragnvald Hoier
Keyword(s):  
Simulated Annealing ◽  
Total Energy ◽  
First Principles ◽  
Linear Optimization ◽  
Tight Binding ◽  
Accurate Method ◽  
Optimization Method ◽  
Binding Parameters ◽  
Non Linear

AbstractEmpirical Total Energy Tight Binding (TETB) has proven to be a fast and accurate method for calculating materials properties for various system, including bulk, surface and amorphous structures. The determination of the tight binding parameters from first-principles results is a multivariate, non-linear optimization problem with multiple local minima. Simulated annealing is an optimization method which is flexible and “guaranteed” to find a global minimum, opposed to classical methods like non-linear least squares algorithms. As an example results are presented for a nonorthogonal s,p parameterization for Silicon based on the NRL tight binding formalism.

Simulated annealing and first-principles study of substitutional Ga-doped graphene

2018 ◽  
Vol 125 (1) ◽  
Author(s):  
E. Brito ◽  
L. Leite ◽  
Sergio Azevedo ◽  
J. R. Martins ◽  
J. R. Kaschny
Keyword(s):  
Simulated Annealing ◽  
First Principles ◽  
First Principles Study ◽  
Doped Graphene
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