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Dielectric and magnetic proper ties of BiFe1-4x/3TixO3 ceramics with iron vacancies:Experimental and first-principles studies
Ceramics Vacancies Ozone Iron group ions X-ray diffraction
2016/12/2
BiFe1-4x/3TixO3 (x = 0-0.2) ceramics with Fe vacancies created by nonstioichiometric compositions were synthesized to study their crystal structures, dielectric, and ferromagnetic behavior...
First-principles calculations of the electronic structure of open-shell condensed matter systems
First-principles calculations electronic structure open-shell matter systems
2012/2/24
We develop a Green's function approach to quasiparticle excitations of open-shell systems within the GW approximation. It is shown that accurate calculations of the characteristic multiplet structure ...
A first-principles investigation on the effects of magnetism on the Bain transformation of $α$-phase FeNi systems
first-principles investigation effects magnetism Bain transformation $α$-phase FeNi systems
2012/2/24
The effects of magnetism on the Bain transformation of $\alpha$-phase FeNi systems are investigated by using the full potential linearized augmented plane wave (FLAPW) method based on the generalized ...
The effects of boron impurity atoms on nickel Σ 5 (012) grain boundary by first principles calculations
Ab-initio calculation Stress corrosion cracking Tensile test
2010/2/4
Purpose: Impurity atoms in the grain boundary can be responsible for embrittlement or they can strengthen a material. In this work, we have modeled the effect of B impurity on Σ 5 (012) symmetrical ti...
First-principles electronic-band calculations on organic conductors
first-principles calculation electronic structure organic conductor
2010/1/19
Predicting electronic-band structures is a key issue in understanding the properties of materials or in materials design. In this review article, application examples of first-principles calculations,...