Results 251 to 260 of about 5,385,177 (295)

Basic guidelines of first-principles calculations for suitable selection of electrochemical Li storage materials: a review

Journal of Materials Chemistry A, 2023
This study provides deep insights into how computational methods complement and enhance experimental investigations.
Harold Sun, Shivam Kansara, Jang-Yeon Hwang   +2 more
exaly   +2 more sources

Update on Biometry and Lens Calculation - A Review of the Basic Principles and New Developments.

Klinische Monatsblatter fur Augenheilkunde, 2022
These days, accurate calculation of artificial lenses is an important aspect of patient management. In addition to the classic theoretical optical formulae there are a number of new approaches, most of which are available as online calculators. This review aims to explain the background of artificial lens calculation and provide an update on study ...
Jascha, Wendelstein, Thomas, Kohnen, Marina, Casazza, Michael, Heath, Kamran M, Riaz, David L, Cooke, Peter, Hoffmann, Achim, Langenbucher   +7 more
openaire   +2 more sources

Basic Principles and Calculations in Chemical Engineering

Chemical Engineering Science, 1974
exaly   +2 more sources

Composition-Dependent Basics of Smart Heusler Materials from First- Principles Calculations

Materials Science Forum, 2011
The structural and magnetic order are the decisive elements which vastly determine the properties of smart ternary intermetallics such as X2YZ Heusler alloys. Here, X and Y are transition metal elements and Z is an element from the III-V group. In order to give a precise prescription of the possibilities to optimize the magnetic shape memory and ...
Entel, Peter, Dannenberg, Antje, Siewert, Mario, Herper, Heike, Gruner, Markus, Buchelnikov, Vasiliy D., Chernenko, Volodymyr A.   +6 more
openaire   +1 more source

First Principle Calculations of the Basic Thermodynamic Properties of Titanium and Vanadium Nitrides

physica status solidi (b), 1996
AbstractIn this paper we present the results of volume and thermal dependent energy calculations for a binary system using density functional theory based on APW electronic structure calculations as well as the Debye model for accounting for lattice vibrations. Our APW calculations of ground state equilibrium properties of TiN and VN are close to those
A. G. Milevskii, A. A. Lisenko, M. M. Morozov, E. A. Zhurakovskii   +3 more
openaire   +1 more source

Basic Principles of the Calculation

1973
In contrast to the C.I.P.W. norm and to the Kata-norm of Niggli, both based on simple stoichiometric compounds, the present calculation is essentially empirical in character and uses average compositions of the actual minerals. These average compositions of the constituent minerals are, of course, not constant throughout all rocks but vary with the ...
openaire   +1 more source

First-Principles Calculation of Basic Properties of Rhombohedral Hafnium Oxide with Space Group R3

Physica Status Solidi (B): Basic Research
Structural, mechanical, and electrophysical properties of rhombohedral hafnium oxide (r‐HfO2) with space group R3, as well as properties of HfO2, ZrO2, and Hf0.5Zr0.5O2 with space group Pca21 are studied using quantum chemical calculations. The characteristic diffraction peak of 2θ r‐HfO2 is close to the characteristic diffraction peaks of tetragonal ...
Askar Rezvanov, Viacheslav S. Konstantinov, Aleksandr Reznik   +2 more
exaly   +2 more sources

Stress–phase-transformation interactions – basic principles, modelling, and calculation of internal stresses

Materials Science and Technology, 1985
AbstractThe two main effects of stress on phase transformation, kinetics modification and transformation plasticity, are reviewed for both diffusional and non-diffusional transformations. Results for these interactions during the pearlitic and martensitic transformation of steels under uniaxial tensile stress are analysed from a metallurgical point of ...
S. Denis, E. Gautier, A. Simon, G. Beck
openaire   +1 more source

Basic Properties of Magnetic Shape-Memory Materials from First-Principles Calculations

Metallurgical and Materials Transactions A, 2011
The mutual influence of phase transformations, magnetism, and electronic properties of magnetic-shape memory Heusler materials is a basic issue of electronic structure calculations based on density functional theory. In this article, we show that these calculations can be pursued to finite temperatures, which allows to derive on a first-principles ...
Entel, Peter, Dannenberg, Antje, Siewert, Mario, Herper, Heike, Gruner, Markus, Comtesse, Denis, Elmers, Hans-Joachim, Kallmayer, Michael   +7 more
openaire   +2 more sources

Basic principles of the calculation of the relative permittivity

1998
Abstract From the preliminary discussion in Chapter 1 it is dear that the calculation of the relative permittivity, E, in terms of molecular parameters requires a study of the manner in which a vast number of particles react to the imposition of an external electric field.
openaire   +1 more source