Low Activation Studies Considering Candidate Steels. Calculational Procedure and Evaluation

1986 ◽  
Vol 10 (3P2B) ◽  
pp. 1489-1494 ◽  
Author(s):  
P. Hernan ◽  
J.M. Perlado ◽  
J.M. Santolaya ◽  
J. Sanz
Keyword(s):  
Calculational Procedure

Simplified GPT calculational procedure

1986 ◽  
Vol 13 (8) ◽  
pp. 471-472 ◽  
Author(s):  
A. Gandini ◽  
G. Palmiotti
Keyword(s):  
Calculational Procedure

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.

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