Solvents-Induced Structure Transitions in Copolymer Films

2013 ◽  
Vol 684 ◽  
pp. 94-98 ◽  
Author(s):  
Ling Zhou ◽  
Yong Liu ◽  
Bing Hua Sun
Keyword(s):  
Density Functional Theory ◽  
Phase Transitions ◽  
Phase Diagrams ◽  
Diblock Copolymer ◽  
Density Functional ◽  
Packing Fraction ◽  
Functional Theory ◽  
Copolymer Films ◽  
Selective Solvents ◽  
Induced Structure

Structure transitions induced by selective solvents in diblock copolymer films are investigated by density functional theory. By changing the selectivity and the packing fraction of selective solvents, the disorder-lamellar transition, the position switched lamellar phase transitions and the reentrant transitions are observed. Phase diagrams are constructed to clarify these effects. The results provide an effective way to control the transitions between the different microstructures.

Density functional theory calculations of atomic, electronic and thermodynamic properties of cubic LaCoO3and La1−xSrxCoO3surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (1) ◽  
pp. 760-769 ◽  
Author(s):  
Shuguang Zhang ◽  
Ning Han ◽  
Xiaoyao Tan
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Dft Calculations ◽  
Phase Diagrams ◽  
Thermodynamic Stability ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Spin Polarized

Spin-polarized DFT calculations were used to investigate the atomic, electronic structures of LaCoO3and La1−xSrxCoO3surfaces. The thermodynamic stability of these surfaces was analyzed with phase diagrams. Influence of Sr-doping was also examined.

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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