Monte Carlo study of the W(001) surface reconstruction transition based on total-energy calculations

1989 ◽  
Vol 40 (13) ◽  
pp. 9147-9154 ◽  
Author(s):  
L. D. Roelofs ◽  
T. Ramseyer ◽  
L. L. Taylor ◽  
D. Singh ◽  
H. Krakauer
Keyword(s):  
Monte Carlo ◽  
Total Energy ◽  
Surface Reconstruction ◽  
Monte Carlo Study ◽  
Energy Calculations

Monte Carlo study of surface reconstruction in Ge(001)

1991 ◽  
Vol 243 (1-3) ◽  
pp. 295-302 ◽  
Author(s):  
V.E Zubkus ◽  
P.J Kundrotas ◽  
S.N Molotkov ◽  
V.V Tatarskij ◽  
E.E Tornau
Keyword(s):  
Monte Carlo ◽  
Surface Reconstruction ◽  
Monte Carlo Study

scholarly journals Diagrams of States of Single Flexible-Semiflexible Multi-Block Copolymer Chains: A Flat-Histogram Monte Carlo Study

Polymers ◽  
2019 ◽  
Vol 11 (5) ◽  
pp. 757 ◽  
Author(s):  
Daria Maltseva ◽  
Sergey Zablotskiy ◽  
Julia Martemyanova ◽  
Viktor Ivanov ◽  
Timur Shakirov ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Total Energy ◽  
Single Molecule ◽  
Materials Science ◽  
Monte Carlo Study ◽  
Monte Carlo Algorithm ◽  
Implicit Solvent ◽  
Multiblock Copolymer ◽  
Copolymer Chain ◽  
Selective Solvents

The combination of flexibility and semiflexibility in a single molecule is a powerful design principle both in nature and in materials science. We present results on the conformational behavior of a single multiblock-copolymer chain, consisting of equal amounts of Flexible (F) and Semiflexible (S) blocks with different affinity to an implicit solvent. We consider a manifold of macrostates defined by two terms in the total energy: intermonomer interaction energy and stiffness energy. To obtain diagrams of states (pseudo-phase diagrams), we performed flat-histogram Monte Carlo simulations using the Stochastic Approximation Monte Carlo algorithm (SAMC). We have accumulated two-Dimensional Density of States (2D DoS) functions (defined on the 2D manifold of macrostates) for a SF-multiblock-copolymer chain of length N = 64 with block lengths b = 4, 8, 16, and 32 in two different selective solvents. In an analysis of the canonical ensemble, we calculated the heat capacity and determined its maxima and the most probable morphologies in different regions of the state diagrams. These are rich in various, non-trivial morphologies, which are formed without any specific interactions, and depend on the block length and the type of solvent selectivity (preferring S or F blocks, respectively). We compared the diagrams with those for the non-selective solvent and reveal essential changes in some cases. Additionally, we implemented microcanonical analysis in the “conformational” microcanonical ( N V U , where U is the potential energy) and the true microcanonical ( N V E , where E is the total energy) ensembles with the aim to reveal and classify pseudo-phase transitions, occurring under the change of temperature.

DFT and Monte Carlo study of the W(001) surface reconstruction

2017 ◽  
Vol 90 (7) ◽  
Author(s):  
Ivan N. Yakovkin ◽  
Ivan I. Yakovkin ◽  
Nataliia V. Petrova
Keyword(s):  
Monte Carlo ◽  
Surface Reconstruction ◽  
Monte Carlo Study

A Monte Carlo Study of Surface Reconstruction in (100) and (111) Diamond Surfaces and Nanodiamond

2004 ◽  
Vol 30 (1) ◽  
pp. 1-8 ◽  
Author(s):  
A.S. Barnard* ◽  
P. Bath† ◽  
S.P. Russo ◽  
I.K. Snook¶
Keyword(s):  
Monte Carlo ◽  
Surface Reconstruction ◽  
Monte Carlo Study ◽  
Diamond Surfaces

Monte Carlo study of surface reconstruction in Ge(001)

1991 ◽  
Vol 243 (1-3) ◽  
pp. A92
Author(s):  
V.E. Zubkus ◽  
P.J. Kundrotas ◽  
S.N. Molotkov ◽  
V.V. Tatarskij ◽  
E.E. Tornau
Keyword(s):  
Monte Carlo ◽  
Surface Reconstruction ◽  
Monte Carlo Study

FIRST PRINCIPLES CALCULATIONS OF THE ADSORPTION OF GROUP III METALS ON Si(001) AT HIGH TEMPERATURE

2002 ◽  
Vol 09 (05n06) ◽  
pp. 1641-1644 ◽  
Author(s):  
J. COTZOMI-PALETA ◽  
GREGORIO H. COCOLETZI ◽  
NOBORU TAKEUCHI
Keyword(s):  
High Temperature ◽  
Total Energy ◽  
Surface Reconstruction ◽  
High Temperatures ◽  
First Principles ◽  
Structural Parameters ◽  
First Principles Calculations ◽  
Atomic Configuration ◽  
Energy Calculations ◽  
Group Iii

First principles total energy calculations are performed to investigate the Si(001)-(3 × 4) reconstruction induced by the adsorption of group III metals (Ga, Al and In) when deposited at high temperatures. We have considered different models in our study and we have found that the pyramid-like structure proposed by Bunk et al. for In on Si(001) yields the most stable atomic configuration in all cases. We present a detailed description of this surface reconstruction, and compare the structural parameters for Al, Ga and In.

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