scholarly journals Monte-Carlo simulations of spin-crossover phenomena based on a vibronic Ising-like model with realistic parameters

2015 ◽  
Vol 17 (10) ◽  
pp. 6801-6808 ◽  
Author(s):  
Hong-Zhou Ye ◽  
Chong Sun ◽  
Hong Jiang
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Intermolecular Interactions ◽  
Spin Crossover ◽  
Thermal Hysteresis

A new vibronic Ising-like model considering harmonic stretching-and-bending intermolecular interactions with realistic parameters describes thermal hysteresis in spin-crossover phenomena well.

Monte Carlo simulations for 1- and 2D spin crossover compounds using the atom–phonon coupling model

Polyhedron ◽  
2009 ◽  
Vol 28 (9-10) ◽  
pp. 1684-1687 ◽  
Author(s):  
Aurelian Rotaru ◽  
Adrian Carmona ◽  
Flavien Combaud ◽  
Jorge Linares ◽  
Alexandru Stancu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Spin Crossover ◽  
Coupling Model ◽  
Phonon Coupling

Monte Carlo Simulations of Thermal Hysteresis in Ni-Mn-Based Heusler Alloys

2017 ◽  
Vol 255 (2) ◽  
pp. 1700265 ◽  
Author(s):  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
Vasiliy Buchelnikov ◽  
Peter Entel
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Thermal Hysteresis ◽  
Heusler Alloys

Athermal Martensites, Temperature-Time-Transformation Diagrams and Thermal Hysteresis: Monte Carlo Simulations of Strain Pseudospins

2012 ◽  
Vol 185 ◽  
pp. 31-33 ◽  
Author(s):  
N Shankaraiah ◽  
K.P.N. Murthy ◽  
Turab Lookman ◽  
S.R. Shenoy
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Domain Walls ◽  
Thermal Hysteresis ◽  
Temperature Cycling ◽  
Hysteretic Behavior ◽  
Model Hamiltonian ◽  
Long Range Interactions ◽  
Transformation Diagrams ◽  
Kinetics Of

We explore the kinetics of a three-state strain pseudospin model for a square/rectangle ferroelastic transition, described by a temperature dependent hamiltonian without quenched disorder, using temperature quench Monte Carlo simulations. The model hamiltonian includes power law anisotropic long range interactions, which lock the domain walls in a symmetry breaking diagonal direction. In athermal parameter regime, there are fast conversions at the athermal transition temperature, but with delay tails above it, as in experiment. The conversion delay tails have a Vogel-Fulcher divergence at transition to austenite. The incubation delays and their insensitivity to elastic energy scales are attributed to entropy barriers. Temperature cycling shows hysteretic behavior in physical quantities.

scholarly journals Cooperativity of Spin Crossover Complexes: Combining Periodic Density Functional Calculations and Monte Carlo Simulations

2017 ◽  
Author(s):  
Lars Kreutzburg ◽  
Christian G. Hübner ◽  
Hauke Paulsen
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Density Functional ◽  
Spin Crossover ◽  
Spin Transition ◽  
Functional Theory ◽  
Calculational Procedure ◽  
Spin Crossover Complexes ◽  
The Individual ◽  
Good Agreement

The total enthalpies of the 16 different spin configurations that can be realized in the unit cell of the archetype spin crossover complex [Fe(phen)2(NCS)2] (phen=1,2-phenanthroline) were calculated applying periodic density functional theory combined with the Hubbard model and the Grimme-D2 dispersion correction (DFT+U/D2). The obtained enthalpy differences between the individual spin configurations were used to determine spin couplings of an Ising-like model and subsequent Monte Carlo simulations for this model allowed to estimate the phenomenological interaction parameter Г of the Slichter-Drickamer model, which is commonly used to describe the cooperativity of the spin transition. The calculational procedure described here, which led to an estimate of about 3 kJ/mol−1 for Г, in good agreement with experiment, may be used to predict from first principles how modifications of spin crossover complexes can change the character of the spin transition from gradual to abrupt and vice versa.

Monte Carlo simulations of spin-crossover transitions using the two level model. II: Binuclear case

1995 ◽  
Vol 140-144 ◽  
pp. 1503-1504 ◽  
Author(s):  
J. Linares ◽  
J. Nasser ◽  
A. Bousseksou ◽  
K. Boukheddaden ◽  
F. Varret
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Spin Crossover ◽  
Level Model ◽  
Two Level Model

Monte Carlo simulations of spin-crossover transitions using the two-level model. I: Mononuclear single sublattice case

1995 ◽  
Vol 140-144 ◽  
pp. 1507-1508 ◽  
Author(s):  
J. Linares ◽  
J. Nasser ◽  
K. Boukheddaden ◽  
A. Bousseksou ◽  
F. Varret
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Spin Crossover ◽  
Level Model ◽  
Two Level Model

Thermal Hysteresis Behavior of Spin Crossover Nanoparticles from a Deformable Lattice Model: Monte Carlo Investigations

2013 ◽  
Vol 11 (8) ◽  
pp. 1432-1439
Author(s):  
H. Oubouchou ◽  
A. Slimani ◽  
G. Zribi ◽  
N. Haine ◽  
M. Zergoug ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Lattice Model ◽  
Spin Crossover ◽  
Thermal Hysteresis ◽  
Hysteresis Behavior

Monte Carlo entropic sampling applied to spin crossover solids: the squareness of the thermal hysteresis loop

Polyhedron ◽  
2003 ◽  
Vol 22 (14-17) ◽  
pp. 2453-2456 ◽  
Author(s):  
Jorge Linares ◽  
Cristian Enachescu ◽  
Kamel Boukheddaden ◽  
François Varret
Keyword(s):  
Monte Carlo ◽  
Hysteresis Loop ◽  
Spin Crossover ◽  
Thermal Hysteresis ◽  
Thermal Hysteresis Loop ◽  
Entropic Sampling
Sign in / Sign up

Export Citation Format

Share Document