Phonon Anharmonicity and Thermodynamic Properties of Strongly Correlated Iron Monosilicide

2016 ◽  
Vol 257 ◽  
pp. 203-210 ◽  
Author(s):  
Aleksandr A. Povzner ◽  
Anton N. Filanovich ◽  
Tatyana A. Nogovitsyna
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Thermodynamic Model ◽  
Ground State ◽  
The Self ◽  
Strongly Correlated ◽  
Optical Phonons ◽  
Computational Approaches ◽  
Self Consistent ◽  
Iron Monosilicide

Two computational approaches – a thermodynamic model based on results of ab initio calculations of the ground state and the self-consistent thermodynamic model have been applied to study thermal and elastic properties of iron monosilicide. It is shown that conventional DFT fails to reproduce experimental data for this strongly correlated compound. In addition, we have performed comparative analysis of anharmonicity of the acoustic and optical phonons in FeSi and their impact on the temperature dependencies of thermodynamic properties of FeSi.

scholarly journals First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems

2020 ◽  
Vol 56 (1) ◽  
pp. 109-118 ◽  
Author(s):  
Y.-Y. Huang ◽  
B. Wu ◽  
F. Li ◽  
L.-L. Chen ◽  
Z.-X. Deng ◽  
...  
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Thermodynamic Property ◽  
Phase Equilibria ◽  
First Principles ◽  
Critical Evaluation ◽  
Intermetallic Phases ◽  
First Principles Calculations ◽  
Property Data ◽  
Self Consistent

This study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems. Due to the lack of experimental data, the first-principles calculations were applied to obtain the enthalpies of the solid and intermetallic phases. The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc. A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization. Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved.

scholarly journals Majorana Fermions in Self-Consistent Effective Hamiltonian Theory

2021 ◽  
Author(s):  
Xindong Wang
Keyword(s):  
Ground State ◽  
The Self ◽  
Majorana Fermion ◽  
Majorana Fermions ◽  
Effective Hamiltonian ◽  
Charged Fermion ◽  
Hamiltonian Theory ◽  
Self Consistent

Majorana fermion solution is obtained from the self-consistent effective Hamiltonian theory. The ground state is conjectured to be a non-empty vacuum with 2 fermions, one for each type. The first type is the original charged fermion and the second type the chiral charge-less Majorana fermion. The Marjorana fermion is like a shadow of the first fermion cast by the non-empty vacuum.

scholarly journals Proton drip line nuclei in the Relativistic Hartree-Bogoliubov model

2019 ◽  
Vol 11 ◽  
Author(s):  
Georgios A. Lalazissis
Keyword(s):  
Experimental Data ◽  
Single Particle ◽  
Ground State ◽  
Drip Line ◽  
Proton Drip Line ◽  
Ground State Properties ◽  
Spectroscopic Factors ◽  
Self Consistent ◽  
Valence Proton

The Relativistic Hartree Bogoliubov (RHB) theory is applied to the description of ground-state properties of proton-rich odd-Z nuclei. The model predicts the location of the proton drip-line, the ground-state quadrupole deformations and one-proton separation energies at and beyond the drip-line, the deformed single-particle Orbitals occupied by the odd valence proton, and the corresponding spectroscopic factors. The results of fully self-consistent RHB calculations are compared with experimental data on deformed and transitional proton emitters and the predictions of various mass models.

scholarly journals Self-consistent account for phonon induced corrections to quadrupole moments of odd nuclei. Pole and non-pole diagrams.

2018 ◽  
Vol 182 ◽  
pp. 02109
Author(s):  
E. E. Saperstein ◽  
S. Kamerdzhiev ◽  
D. S. Krepish ◽  
S. V. Tolokonnikov ◽  
D. Voitenkov
Keyword(s):  
Experimental Data ◽  
Magnetic Moments ◽  
Lead Isotopes ◽  
The Self ◽  
Quadrupole Moments ◽  
Important Ingredient ◽  
Consistent Theory ◽  
Fermi Systems ◽  
Consistent Model ◽  
Self Consistent

Recent results of the description of quadrupole moments of odd semi-magic nuclei are briefly reviewed. They are based on the self-consistent theory of finite Fermi systems with account for the phonon-particle coupling (PC) effects. The self-consistent model for describing the PC effects was developed previously for magnetic moments. Account for the non-pole diagrams is an important ingredient of this model. In addition to previously reported results for the odd In and Sb isotopes, which are the proton-odd neighbors of even tin nuclei, we present new results for odd Bi isotopes, the odd neighbors of even lead isotopes. In general, account for the PC corrections makes the agreement with the experimental data significantly better.

scholarly journals Thermodynamic modeling of the Fe−Zn system using exponential temperature dependence for the excess Gibbs energy

2011 ◽  
Vol 47 (1) ◽  
pp. 1-10 ◽  
Author(s):  
Y. Tang ◽  
X. Yuan ◽  
Y. Du ◽  
W. Xiong
Keyword(s):  
Experimental Data ◽  
Liquid Phase ◽  
Binary System ◽  
Thermodynamic Properties ◽  
Gibbs Energy ◽  
Excess Gibbs Energy ◽  
Miscibility Gap ◽  
Exponential Equation ◽  
Self Consistent ◽  
Exponential Temperature Dependence

The Fe-Zn binary system was re?modeled using exponential equation Li=hi?exp(-T/?i) (i=0,1,2?) to describe the excess Gibbs energy of the solution phases and intermetallic compounds with large homogeneities. A self-consistent set of thermodynamic parameters is obtained and the calculated phase diagrams and thermodynamic properties using the exponential equation agree well with the experimental data. Compared with previous assessments using the linear equation to describe the interaction parameters, the artificial miscibility gap at high temperatures was removed. In addition, the calculated thermodynamic properties of the liquid phase were more reasonable than those resulting from all the previous calculations. The present calculations yield noticeable improvements to the previous calculations.

scholarly journals Hadron production in pp and AA collisions at mid-rapidity within self-similarity approach

2019 ◽  
Vol 204 ◽  
pp. 01022 ◽  
Author(s):  
Gennady Lykasov ◽  
Alexander Malakhov
Keyword(s):  
Experimental Data ◽  
Transverse Momentum ◽  
Hadron Production ◽  
The Self ◽  
Self Similarity ◽  
Satisfactory Description ◽  
Self Consistent ◽  
Consistent Approach ◽  
Aa Collisions

The self-consistent approach based on similarity of inclusive spectra of hadrons produced in pp and AA collisions is reviewed. We present its modification due to the quark-gluon dynamics to describe the inclusive spectra of hadrons produced in pp collision as a function of the transverse momentum pt at mid-rapidity. The extension of this approach to analyze the pion pt-spectra produced in AA collision at high and middle energies and mid-rapidity is given. A satisfactory description of experimental data on these spectra in pp and AA collisions within the offered approach is shown.

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