scholarly journals Contribution of Frenkel's theory to the development of materials science

2006 ◽  
Vol 38 (1) ◽  
pp. 3-6 ◽  
Author(s):  
V.B. Pavlovic
Keyword(s):  
Physical Chemistry ◽  
Crystal Structure ◽  
Phase Transitions ◽  
Scientific Knowledge ◽  
Nuclear Physics ◽  
Materials Science ◽  
Scientific Ideas

The original and comprehensive research of Yakov Ilich Frenkel in physics and physical chemistry of condensed states, nuclear physics, electrodynamics, science of sintering has significantly contributed to the development of modern scientific knowledge and his scientific ideas are still an inspiration to many scientists. Having in mind the wealth of scientific ideas he had in the research of electroconductivity in metals, crystal structure imperfections and phase transitions and in founding the science of sintering, the contribution of individual theories of Frenkel of significance to materials science are presented in this paper.

The Chemical Bond Across the Periodic Table: Part 1 – First Row and Simple Metals

2020 ◽  
Author(s):  
Gabriel Freire Sanzovo Fernandes ◽  
Leonardo dos Anjos Cunha ◽  
Francisco Bolivar Correto Machado ◽  
Luiz Ferrão
Keyword(s):  
Physical Chemistry ◽  
Chemical Bond ◽  
Materials Science ◽  
Chemical Elements ◽  
Orbital Theory ◽  
Solid State Physics ◽  
Band Theory ◽  
Van Der Waals Clusters ◽  
Earth Systems ◽  
Chemical Content

<p>Chemical bond plays a central role in the description of the physicochemical properties of molecules and solids and it is essential to several fields in science and engineering, governing the material’s mechanical, electrical, catalytic and optoelectronic properties, among others. Due to this indisputable importance, a proper description of chemical bond is needed, commonly obtained through solving the Schrödinger equation of the system with either molecular orbital theory (molecules) or band theory (solids). However, connecting these seemingly different concepts is not a straightforward task for students and there is a gap in the available textbooks concerning this subject. This work presents a chemical content to be added in the physical chemistry undergraduate courses, in which the framework of molecular orbitals was used to qualitatively explain the standard state of the chemical elements and some properties of the resulting material, such as gas or crystalline solids. Here in Part 1, we were able to show the transition from Van der Waals clusters to metal in alkali and alkaline earth systems. In Part 2 and 3 of this three-part work, the present framework is applied to main group elements and transition metals. The original content discussed here can be adapted and incorporated in undergraduate and graduate physical chemistry and/or materials science textbooks and also serves as a conceptual guide to subsequent disciplines such as quantum chemistry, quantum mechanics and solid-state physics.</p>

scholarly journals Interaction between Different Kinds of Quantum Phase Transitions

2021 ◽  
Vol 3 (2) ◽  
pp. 253-261
Author(s):  
Angel Ricardo Plastino ◽  
Gustavo Luis Ferri ◽  
Angelo Plastino
Keyword(s):  
Phase Transitions ◽  
Nuclear Physics ◽  
Body Problem ◽  
Quantum Phase Transitions ◽  
Quantum Phase ◽  
Exactly Solvable Models ◽  
Solvable Models ◽  
Many Body ◽  
Pairing Interaction ◽  
Exactly Solvable

We employ two different Lipkin-like, exactly solvable models so as to display features of the competition between different fermion–fermion quantum interactions (at finite temperatures). One of our two interactions mimics the pairing interaction responsible for superconductivity. The other interaction is a monopole one that resembles the so-called quadrupole one, much used in nuclear physics as a residual interaction. The pairing versus monopole effects here observed afford for some interesting insights into the intricacies of the quantum many body problem, in particular with regards to so-called quantum phase transitions (strictly, level crossings).

Crystal structure, compressibility and possible phase transitions in \boldvarepsilon-FeSi studied by first-principles pseudopotential calculations

1999 ◽  
Vol 55 (4) ◽  
pp. 484-493 ◽  
Author(s):  
Lidunka Vočadlo ◽  
Geoffrey D. Price ◽  
I. G. Wood
Keyword(s):  
Crystal Structure ◽  
High Pressure ◽  
Phase Transitions ◽  
First Principles ◽  
Stable Phase ◽  
Third Order ◽  
First Derivative ◽  
Pseudopotential Calculations ◽  
Cscl Type ◽  
Murnaghan Equation

An investigation of the relative stability of the FeSi structure and of some hypothetical polymorphs of FeSi has been made by first-principles pseudopotential calculations. It has been shown that the observed distortion from ideal sevenfold coordination is essential in stabilizing the FeSi structure relative to one of the CsCl type. Application of high pressure to FeSi is predicted to produce a structure having nearly perfect sevenfold coordination. However, it appears that FeSi having a CsCl-type structure will be the thermodynamically most stable phase for pressures greater than 13 GPa. Fitting of the calculated internal energy vs volume for the FeSi structure to a third-order Birch–Murnaghan equation of state led to values, at T = 0 K, for the bulk modulus, K 0, and for its first derivative with respect to pressure, K 0′, of 227 GPa and 3.9, respectively.

Symmetry-general ab initio computation of physical properties using quantum software integrated with crystal structure databases: results and perspectives

2002 ◽  
Vol 58 (3) ◽  
pp. 349-357 ◽  
Author(s):  
Yvon Le Page ◽  
Paul W. Saxe ◽  
John R. Rodgers
Keyword(s):  
Crystal Structure ◽  
Physical Properties ◽  
Ab Initio ◽  
Materials Science ◽  
Science Research ◽  
Elastic Tensor ◽  
Pure Phase ◽  
Simulation And Experiment ◽  
Structure Databases ◽  
Using Data

The timely integration of crystal structure databases, such as CRYSTMET, ICSD etc., with quantum software, like VASP, OresteS, ElectrA etc., allows ab initio cell and structure optimization on existing pure-phase compounds to be performed seamlessly with just a few mouse clicks. Application to the optimization of rough structure models, and possibly new atomic arrangements, is detailed. The ability to reproduce observed cell data can lead to an assessment of the intrinsic plausibility of a structure model, even without a competing model. The accuracy of optimized atom positions is analogous to that from routine powder studies. Recently, the ab initio symmetry-general least-squares extraction of the coefficients of the elastic tensor for pure-phase materials using data from corresponding entries in crystal structure databases was automated. A selection of highly encouraging results is presented, stressing the complementarity of simulation and experiment. Additional physical properties also appear to be computable using existing quantum software under the guidance of an automation scheme designed following the above automation for the elastic tensor. This possibility creates the exciting perspective of mining crystal structure databases for new materials with combinations of physical properties that were never measured before. Crystal structure databases can accordingly be expected to become the cornerstone of materials science research within a very few years, adding immense practical value to the archived structure data.

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