First Principles Calculation
Mostrando 1-12 de 17 artigos, teses e dissertações.
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1. Stability, Mechanical Properties and Anisotropic Elastic Properties of GaxMgy Compounds
The stability, mechanical properties and anisotropic properties of sound velocities of Ga2Mg5, GaMg2, GaMg, O-Ga2Mg, H-Ga2Mg and Ga5Mg2 are investigated systematically by the first-principles calculation. The cohesive energy and formation enthalpy are obtained and used to estimate the stability of the Ga-Mg binary compounds. GaMg compound is the most stable
Mat. Res.. Publicado em: 18/02/2019
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2. Effect of Martensitic Transformation on Elastic Modulus Anisotropy of Ti-6Al-4V Alloy
The Young's modulus (E), Poisson's ratio (ν) and anisotropy parameter (AG) of α' phase, which obtained from different solution treatment and water quenching temperature, were investigated using first-principles calculations based on density functional theory (DFT). The calculation results showed that the Z-axis value of the elastic modulus of α' phase was
Mat. Res.. Publicado em: 25/06/2018
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3. Electronic Effect of V, Ti, and Sc Impurities on the Hyperfine Interactions of Fe Atoms in α-Fe: A First Principles Study
The Linearized Augmented Plane Wave method, as implemented in the Wien2k computational code, was used to investigate the effects of the 3d transition metals (TM) Sc, Ti, and V impurities on the hyperfine interaction of iron atoms in α-Fe. The calculation results of this study suggest that the introduction of a TM (TM = Sc, Ti, and V) impurity into α-Fe inc
Mat. Res.. Publicado em: 02/03/2017
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4. First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
ABSTRACT Band structures, density of states, and absorption spectra of pure, Nd doped, C doped, and Nd-C codoped TiO2 are calculated using first-principles based on density functional theory. Calculation results show that Nd 4f state forms empty impurity energy levels below conduction band, and C 2p state together with Nd 2f state forms occupied impurity ene
Matéria (Rio J.). Publicado em: 2016-06
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5. A ampliação do espaço da moral no utilitarismo de John Stuart Mill: uma comparação com a moral do utilitarismo de Bentham / The ampliation of morality place on John Stuart Mill\ s utilitarianism: a comparison with Bentham\ s utilitarian morality
This work aims to prove that there is more place for the elaboration of moral rules in Mills utilitarianism when compared to Benthams utilitarianism. To prove this thesis it is necessary that Mills conception of human nature be more complex than Benthams conception of human nature, given the fact that it is science of human nature which holds the foundation
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 18/08/2011
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6. Cálculo de propriedades elétricas lineares, não-lineares e estruturais da molécula HOBr
Ab initio, also known as first principles, computational methods are highly esteemed because of the accuracy of the results produced and the fact that they are not built upon any empirical models, therefore considered reliable. Although, these positive remarks carry along a heavy computational effort, which increase very rapidly with the number of basis func
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 09/04/2010
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7. First-Principles Study of Peapods Carbon under Hydrostatic Pressure / Estudo de Primeiros Princípios de Peapods de Carbono sob Pressão Hidrostática
Neste trabalho foram estudadas as propriedades estruturais, energéticas e eletrônicas de bundles de peapods de carbono C60@(17,0) submetidos à variação de pressão hidrostática. Para estudar tais propriedades, utilizamos cálculos quânticos de primeiros princípios baseados na teoria do funcional da densidade com a aproximação do gradiente generaliz
Publicado em: 2010
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8. CARBON NANOTUBES INTERACTING WITH SELENIUM: A SIMULATION OF FIRST PRINCIPLES / NANOTUBOS DE CARBONO INTERAGINDO COM SELÊNIO: UMA SIMULAÇÃO DE PRIMEIROS PRINCÍPIOS
Nesta dissertação apresentamos o estudo teórico da interação de nanotubos de carbono semicondutores (8,0) de paredes simples (SWNT) com nanoestruturas de selênio utilizando cálculos de primeiros princípios fazendo uso da teoria do funcional da densidade. Para a adsorção dos átomos de selênio nos SWNTs escolhemos três possíveis configurações i
Publicado em: 2009
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9. O regime jurídico do ICMS incidente sobre a prestação de serviços de transporte interestadual e intermunicipal na constituição federal de 1988
The objective of this thesis is to present the constitutional and judicial rationale of the hypothesis of incidence of the mandatory tax when it comes to transportation services as a result of the incidence of the intermunicipal and interstate tax of circulation of goods and transportation services mentioned on the article 155, II, of the 1998 Federal Consti
Publicado em: 2008
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10. Study of First Principles of Bundles of Nanotubes of Boron Nitride, under Pressure Hydrostatic / Estudo de Primeiros Princípios de Bundles de Nanotubos de Nitreto de Boro sob Pressão Hidrostática
In this work were studied the electronic, vibrations and structural properties of boron nitride nanotube bundles (16,0), (12,0) and (8,0), when submitted to the hydrostatic pressure changes. To study such properties, we used the ab initio method employing density functional theory in the approach of the generalized gradient approximation. All the simulations
Publicado em: 2007
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11. ESTUDO DO PARÂMETRO DE ORDEM E DO MOMENTO MAGNÉTICO EM BOROCARBETOS PSEUDOQUATERNÁRIOS / STUDY OF ORDER PARAMETER AND MAGNETIC MOMENT IN PSEUDOQUATERNARY BOROCARBIDES
Experimental data show that the dissolved impurities of the Mn presents a magnetic moment when substitute the Ni atom in pseudoquaternary borocarbide Y (Ni(1−x)Mx)2B2C, this is not observed if the impurities are Fe and Co. In this work we do a theoretical study of the superconducting order parameter variation and a possible formation of impurities magn
Publicado em: 2007
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12. Auxilio-Doença
The objective of this work is to analyze the social Security Disability Benefit as one of the main settlements of continued support within the General Social Security System, an integral part of the National Social Security System. To make such approach we have studied as a first the historical progress of the Social Security System both abroad and in Brazil
Publicado em: 2005