scholarly journals Coarse-grained density functional theory of order-disorder phase transitions in metallic alloys

2009 ◽  
Vol 79 (18) ◽  
Author(s):  
Ezio Bruno ◽  
Francesco Mammano ◽  
Beniamino Ginatempo
Keyword(s):  
Density Functional Theory ◽  
Phase Transitions ◽  
Density Functional ◽  
Metallic Alloys ◽  
Coarse Grained ◽  
Functional Theory

scholarly journals Structural transitions at electrodes, immersed in simple ionic liquid models

Soft Matter ◽  
2021 ◽  
Vol 17 (14) ◽  
pp. 3876-3885
Author(s):  
Hongduo Lu ◽  
Samuel Stenberg ◽  
Clifford E. Woodward ◽  
Jan Forsman
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Phase Transitions ◽  
Density Functional ◽  
Dft Method ◽  
Coarse Grained ◽  
Fluid Models ◽  
Structural Transitions ◽  
Functional Theory

We used a recently developed classical Density Functional Theory (DFT) method to study the structures, phase transitions, and electrochemical behaviours of two coarse-grained ionic fluid models, in the presence of a perfectly conducting model electrode.

scholarly journals Classical density functional theory & simulations on a coarse-grained model of aromatic ionic liquids

Soft Matter ◽  
2014 ◽  
Vol 10 (18) ◽  
pp. 3229 ◽  
Author(s):  
Martin Turesson ◽  
Ryan Szparaga ◽  
Ke Ma ◽  
Clifford E. Woodward ◽  
Jan Forsman
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquids ◽  
Density Functional ◽  
Coarse Grained ◽  
Functional Theory ◽  
Coarse Grained Model

Shape phase transitions and isotopic shift in barium isotopes within covariant density functional theory

2018 ◽  
Vol 27 (03) ◽  
pp. 1850024 ◽  
Author(s):  
Afaque Karim ◽  
Tabassum Naz ◽  
Shakeb Ahmad
Keyword(s):  
Density Functional Theory ◽  
Phase Transitions ◽  
Density Functional ◽  
Isotopic Shift ◽  
Model Parameters ◽  
Shell Closure ◽  
Functional Theory ◽  
Covariant Density Functional Theory ◽  
Covariant Density ◽  
Good Agreement

A systematic search of the shape phase transitions and isotopic shift of the neutron-rich barium (Ba; [Formula: see text]) isotopes, as a candidate for transitional nuclei, is done within the covariant density functional theory (CDFT). The relativistic Hartree–Bogoliubov (RHB) formalism with separable pairing and relativistic mean-field (RMF) with BCS pairing are used. The constraint calculations assuming the axial symmetry as well as triaxial symmetry clearly manifest the shape coexistence and the transitional behavior in these nuclei. A strong shell closure is observed at [Formula: see text] and weaker shell/subshell closure is observed at [Formula: see text]. Shape transition below and above the shell closure location at [Formula: see text] (from prolate to spherical to prolate) is there. The candidates for [Formula: see text] and [Formula: see text] dynamical symmetries are found to be [Formula: see text]Ba, [Formula: see text]Ba and [Formula: see text]Ba, [Formula: see text]Ba nuclei, respectively. The calculated results are compared with the available experimental data and are in good agreement. We have investigated the model dependence as well as dependence on various model parameters. A comparison is made with other theoretical models: infinite nuclear matter (INM) model, macro–microscopic finite-range droplet model (FRDM) and the self-consistent Hartree–Fock–Bogoliubov (HFB) model. Overall good agreement is found within the different models used and between the calculated and experimental results.

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