scholarly journals Influence of interface geometry on phase stability and bandgap engineering in boron nitride substituted graphene: A combined first-principles and Monte Carlo study

2017 ◽  
Vol 708 ◽  
pp. 437-443 ◽  
Author(s):  
Ransell D'Souza ◽  
Sugata Mukherjee ◽  
Tanusri Saha-Dasgupta
Keyword(s):  
Monte Carlo ◽  
Boron Nitride ◽  
Phase Stability ◽  
First Principles ◽  
Monte Carlo Study ◽  
Bandgap Engineering ◽  
Interface Geometry

Combined DFT and kinetic Monte Carlo study of a bridging-spillover mechanism on fluorine-decorating graphene

2020 ◽  
Author(s):  
Jing-hua Guo ◽  
Jin-Xiang Liu ◽  
Hongbo Wang ◽  
Haiying Liu ◽  
Gang Chen
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
First Principles Calculations ◽  
Graphene Surface

In this work, combining the first-principles calculations with kinetic Monte Carlo (KMC) simulations, we constructed an irregular carbon bridge on the graphene surface and explored the process of H migration...

scholarly journals A first-principles Quantum Monte Carlo study of two-dimensional (2D) GaSe

2020 ◽  
Vol 153 (15) ◽  
pp. 154704
Author(s):  
Daniel Wines ◽  
Kayahan Saritas ◽  
Can Ataca
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Quantum Monte Carlo ◽  
Monte Carlo Study ◽  
Two Dimensional

scholarly journals Ordered Phases inCu2NiZn: A First-Principles Monte Carlo Study

1998 ◽  
Vol 81 (1) ◽  
pp. 188-191 ◽  
Author(s):  
S. I. Simak ◽  
A. V. Ruban ◽  
I. A. Abrikosov ◽  
H. L. Skriver ◽  
B. Johansson
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Monte Carlo Study ◽  
Ordered Phases

Surface carbon species formation from ethylene decomposition on Pd(100): a first-principles-based kinetic Monte Carlo study

RSC Advances ◽  
2016 ◽  
Vol 6 (70) ◽  
pp. 65349-65354 ◽  
Author(s):  
Yanping Huang ◽  
Xiuqin Dong ◽  
Yingzhe Yu
Keyword(s):  
Monte Carlo ◽  
First Principles ◽  
Density Functional ◽  
Kinetic Monte Carlo ◽  
Monte Carlo Study ◽  
Activation Barriers ◽  
Surface Carbon ◽  
Ethylene Decomposition ◽  
Carbon Species ◽  
Species Formation

Based on the activation barriers and reaction energies from periodic density functional calculations, we conducted kinetic Monte Carlo (kMC) simulations of surface carbon species formation from ethylene decomposition on a Pd(100) surface.

Monte Carlo Simulations of Phase Transformations in Fe-Cr Alloys

1992 ◽  
Vol 291 ◽  
Author(s):  
L. Reinhard ◽  
P. E. A. Turchi
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Phase Transformations ◽  
Phase Stability ◽  
First Principles ◽  
Diffuse Scattering ◽  
Scattering Data ◽  
Stability Properties ◽  
Energy Parameters ◽  
Random State

ABSTRACTPhase stability properties of bcc based Fe-Cr alloys are examined in the framework of the first-principles KKR-CPA-GPM formalism and Monte Carlo simulations. For Fe-rich alloys, ordered configurations are found stable with respect to the random state of the alloy, but unstable with respect to the pure Fe and Cr metals. The results are compared with the ones obtained by using energy parameters extracted from experimental diffuse scattering data.

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