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Tytuł:
Quantum mechanical calculations of elastic properties of doped tetragonal yttria-stabilized zirconium dioxide
Kwantowo-mechaniczne obliczenia własności elastycznych fazy tetragonalnej dwutlenku cyrkonu stabilizowanego tlenkiem itru
Autorzy:
Natanzon, Y.
Łodziana, Z.
Powiązania:
https://bibliotekanauki.pl/articles/305367.pdf
Data publikacji:
2008
Wydawca:
Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie. Wydawnictwo AGH
Tematy:
dwutlenek cyrkonu
nadplastyczność
ładunek atomowy
obliczenia ab initio
Y-stabilized zirconia
net charge
ab initio calculations
Opis:
We report first principles calculations of the electronic and elastic properties of yttria-stabilized tetragonal zirconium dioxide doped with metal oxides like: GeO2, TiO2, SiO2, MgO and Al2O3. It is shown that addition of such dopants affects selected elastic properties of ZrO2, which is driven by the attraction of electron density by dopant atom and creation of stronger dopant-oxygen bonds. This effect contributes to the increase of superplasticity of doped material.
W pracy przedstawione są wyniki kwantowo-mechanicznych obliczeń własności elektronowych i elastycznych fazy tetragonalnej dwutlenku cyrkonu stabilizowanego tlenkiem itru z domieszkami tlenków metali, takich jak GeO2, TiO2, SiO2, MgO oraz Al2O3. Pokazano, że domieszkowanie wpływa na wybrane stałe elastyczne ZrO2, co jest spowodowane zmianami rozkładu gęstości elektronowej w pobliżu atomu domieszki oraz kreacją silniejszego wiązania domieszka-tlen. Ten efekt wnosi wkład do zwiększenia nadplastyczności domieszkowanego materiału.
Źródło:
Computer Science; 2008, 9; 87-96
1508-2806
2300-7036
Pojawia się w:
Computer Science
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Elastic Anisotropic and Thermodynamic Properties of Two BC₇ Phases
Autorzy:
Xing, Mengjiang
Li, Binhua
Yu, Zhengtao
Chen, Qi
Powiązania:
https://bibliotekanauki.pl/articles/1032568.pdf
Data publikacji:
2017-10
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
ab initio
elastic properties
anisotropic properties
thermodynamic properties
Opis:
The structural, elastic, anisotropic, and thermodynamic properties of P3m1-BC₇ and Pmm2-BC₇ have been studied in this paper utilizing first-principles calculations. In comparison with the elastic properties of Pmm2-BC₇, P3m1-BC₇ exhibits slightly higher values in bulk modulus and B/G, with similar values in shear modulus, the Young modulus, and the Poisson ratio. The calculated Pugh modulus ratio (B/G) and the Poisson ratio demonstrates P3m1-BC₇ from brittle to ductile at 93.60 and 93.73 GPa, respectively. Calculations of shear anisotropic factor, universal elastic anisotropy index, shear modulus, the Young modulus, and the Poisson ratio for BC₇ then demonstrate that Pmm2-BC₇ exhibits a larger elastic anisotropy than P3m1-BC₇. Quasi-harmonic Debye model is finally applied to investigate the Debye temperature, the coefficient of thermal expansion, heat capacity and Grüneisen parameter of Pmm2-BC₇ and P3m1-BC₇.
Źródło:
Acta Physica Polonica A; 2017, 132, 4; 1340-1346
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Mechanism and optimum pressure for sliding-mode nanogenerator
Autorzy:
Yun, Hang
He, Ren
Powiązania:
https://bibliotekanauki.pl/articles/2204139.pdf
Data publikacji:
2023
Wydawca:
Zachodniopomorski Uniwersytet Technologiczny w Szczecinie. Wydawnictwo Uczelniane ZUT w Szczecinie
Tematy:
triboelectric nanogenerator
ab initio calculation
optimum pressure
recovered energy
Opis:
Triboelectric nanogenerator has extensive applicability because of its capability of harvesting mechanical energy and flexible working modes. To research the optimum pressure and improve the recovered energy of the sliding-mode triboelectric nanogenerator, a contact model of the Al/PTFE tribo-pair is studied by ab initio calculation and finite element simulation. The F-atom of PTFE is proved to be the electron accepter and the charges transferred can be predicted by Bader charge analysis. The mathematical relation between interfacial distance, charges transferred and contact pressure can be fitted. By Gauss’s law, the electric field is simulated and the regeneration energy of the sliding-mode triboelectric nanogenerator can be evaluated by the total electric energy and friction loss. Finally, an optimum pressure can be set to the upper or lower limit of working pressure corresponding to larger recovered energy. And less friction coefficient and larger contact area are also effective methods for recovering energy.
Źródło:
Polish Journal of Chemical Technology; 2023, 25, 1; 35--39
1509-8117
1899-4741
Pojawia się w:
Polish Journal of Chemical Technology
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Investigations of structural, elastic, electronic, magnetic and transport properties of the Heusler compounds Zr₂PdZ (Z = Al, Ga, and In): FP-LAPW method
Autorzy:
Khelfaoui, F.
Boudali, A.
Bentayeb, A.
El Hachemi Omari, L.
Si Abderrahmane, Y.
Powiązania:
https://bibliotekanauki.pl/articles/1057963.pdf
Data publikacji:
2018-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
Heusler alloys
magnetic properties
transport properties
ab initio
electrical conductivity
Opis:
Structural, elastic, electronic, magnetic and thermoelectric properties of the Heusler compounds: Zr₂PdAl, Zr₂PdGa, and Zr₂PdIn are performed using generalized gradient approximation with exchange-correlation function of the Perdew-Burke-Ernzerhof. The elastic constants are calculated at P=0 GPa. From the obtained elastic parameters, it is inferred that these compounds, with the Hg₂TiCu-type structure, are elastically stable and ductile in nature. The calculated density of states, magnetic moments and band structure are also given. The band structures of these compounds reveal that all of them have almost half metallic character with the narrow indirect band gap in the minority spin channel that amounts to 0.36, 0.46, and 0.40 eV for Zr₂PdAl, Zr₂PdGa, and Zr₂PdIn, respectively. The total spin magnetic moments (M_{tot}) of the considered compounds are very close to integer value 3, which satisfies a Slater-Pauling type rule for localized magnetic moment systems M_{tot}=Z_{T}-18, where Z_{T}=21 is the number of valence electrons in the primitive cell. The thermoelectric properties of these materials are discussed on the basis of the Seebeck coefficients, electrical and thermal conductivity relative to relaxation time as a function of temperature, at the Fermi level, using the Boltzmann transport theory. After several browse in the literature, the obtained results are the first predictions of the physical properties for the inverse full-Heusler compounds Zr₂PdZ (Z = Al, Ga and In).
Źródło:
Acta Physica Polonica A; 2018, 133, 1; 157-163
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Stability phase diagram of the Ir-Pt solid solution - numerical modelling from first principles
Autorzy:
Woźniakowski, A.
Deniszczyk, J.
Powiązania:
https://bibliotekanauki.pl/articles/333620.pdf
Data publikacji:
2013
Wydawca:
Uniwersytet Śląski. Wydział Informatyki i Nauki o Materiałach. Instytut Informatyki. Zakład Systemów Komputerowych
Tematy:
ab-initio phase diagram modelling
Monte Carlo (MC) simulations
density functional theory
DFT
obliczenia ab initio
modelowanie diagramu fazowego
symulacja Monte Carlo
teoria funkcjonału gęstości
Opis:
First principles based numerical methods are used to determine the phase stability diagram of the Ir–Pt solid solution with A1-type crystal structure. Ising-like cluster expansion formalism was used to construct the lattice Hamiltonian. Phase diagram was calculated with the use of Monte Carlo simulations. Miscibility gap in this system was predicted. Calculated consolute temperature (TC) is about 1250 K at 50% of platinum when excess vibrational contribution to the free energy was included. The result is in good quantitative agreement with experimental data.
Źródło:
Journal of Medical Informatics & Technologies; 2013, 22; 265-269
1642-6037
Pojawia się w:
Journal of Medical Informatics & Technologies
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Potential Energy Surface (PES) scan of gas-phase L-proline
Autorzy:
El Guerdaoui, A.
El Kahoui, Y.
Bourjila, M.
Tijar, R.
El Gridani, A.
Powiązania:
https://bibliotekanauki.pl/articles/412094.pdf
Data publikacji:
2014
Wydawca:
Przedsiębiorstwo Wydawnictw Naukowych Darwin / Scientific Publishing House DARWIN
Tematy:
ab initio calculations
L-proline
density functional theory
potential energy surface
Opis:
We performed here a systematic ab initio calculations on neutral gas-phase L-proline. A total of 8 local minima were located by geometry optimization of the trial structures using density functional theory (DFT) with B3LYP three parameter hybrid potential coupled with the 6-31G)d( basis set. The absolute minimum obtained will be subject to a rigid potential energy surface (PES) scan by rotating its carboxylic group using the same method with more accurate basis set B3LYP/6-311++G(d,p), to get a deeper idea about its conformational stability. The main aim of the present work was the study of the rigidity of the L-proline structure and the puckering of its pyrrolidine ring.
Źródło:
International Letters of Chemistry, Physics and Astronomy; 2014, 19, 1; 26-34
2299-3843
Pojawia się w:
International Letters of Chemistry, Physics and Astronomy
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Structural and Electronic Properties of the BN, BP and BAs in the Different Phases of Zinc-Blende, NaCl and CsCl
Autorzy:
Bencherif, K.
Yakoubi, A.
Mebtouche, H.
Powiązania:
https://bibliotekanauki.pl/articles/1030312.pdf
Data publikacji:
2017-02
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
binary alloys
ab initio
lattice parameter
high pressure
band-structure
charge density
Opis:
In this work we used the first ab initio calculations to study the stability of the binary alloys BN, BP and BAs and their behavior in the different phases of zinc-blende, Nacl and CsCl. The full potential linearized augmented plane wave method was employed within density functional theory. Our results show the difference in the calculated structural properties and the band structure is obtained for the zinc-blende structure. We have investigated the lattice parameters and band gap energies. We also give the valence charge density at a high pressure and the analysis of the density of states.
Źródło:
Acta Physica Polonica A; 2017, 131, 2; 209-212
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
A Novel Theoretical Study of Elastic and Electronic Properties of M₂CdC (M = Zr, Hf, and Ta) MAX Phases
Autorzy:
Mebrek, M.
Mokaddem, A.
Doumi, B.
Yakoubi, A.
Mir, A.
Powiązania:
https://bibliotekanauki.pl/articles/1030613.pdf
Data publikacji:
2018-01
Wydawca:
Polska Akademia Nauk. Instytut Fizyki PAN
Tematy:
MAX phases
ab initio
structural properties
electronic properties
elastic properties
crystal structure
Opis:
In this study, we have investigated the structural, electronic, and elastic properties of the M₂CdC (M = Ta, Zr, and Hf) MAX phases, using the first-principle methods based on the density functional theory. The calculated formation energies revealed that these compounds are thermodynamically stable in the hexagonal MAX phase. The stability is confirmed by the elastic constants and the conditions of mechanical stability criterion. Also, we have determined the bulk and shear modules of the Young modulus and the Poisson coefficient. The band structures indicate that the three materials are electrically conductive. The chemical bond in M₂CdC is covalent-ionic in nature with the presence of metallic character. For the density of states the hybridization peak between M d and C p occurs in the lower energy range. We have found that there is no gap for these materials due to the existence of a maximum peak of DOS around Fermi level.
Źródło:
Acta Physica Polonica A; 2018, 133, 1; 76-81
0587-4246
1898-794X
Pojawia się w:
Acta Physica Polonica A
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The Site Preference Analysis and Ordering Characteristics of Ternary Cu0.5(Zn1–xMx)0.5 (M = Transition Metals) Alloys
Autorzy:
Ahmad, N.
Ziya, A. B.
Atiq, S.
Saifullah, K.
Hashim, M.
Saleem, M.
Powiązania:
https://bibliotekanauki.pl/articles/352693.pdf
Data publikacji:
2018
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
ternary alloy systems
order-disorder transformations
site occupancy
ab-initio calculations
ordering energies
Opis:
The site preference of some transition metals during B2-type ordering has been investigated in the ternary Cu0.5 (Zn1-x Mx )0.5 alloys with M = Ti, V, Ag, Au, Cr, Mn, Fe, Co, Ni, Nb, Mo, Hf, Ta, W, Re or Pt (x ≤ 0.01). The statistic-o-thermodynamical theory combined with the electronic theory of alloys has been used to calculate the partial ordering energies, partial short range order parameters and the order-disorder transformation temperatures. The values of partial short range order parameters have been used to determine the site preference of the metal M. The analysis shows that the metals M can be divided into two groups with regard to lattice site occupancy. One group comprising of Cr, Mn, Fe, Co, Ni, Nb, Mo, Hf, Ta, W, Re or Pt was found to prefer Zn sublattice sites, while the second group of Ti, V, Ag or Au atoms prefer Cu sublattice sites. It is found that order-disorder transformation temperature and the site preference of metal M both depend strongly on the partial ordering energies and ternary alloying addition of metal M.
Źródło:
Archives of Metallurgy and Materials; 2018, 63, 3; 1531-1535
1733-3490
Pojawia się w:
Archives of Metallurgy and Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Association of model peptides and dehydropeptides: N-acetyl-l-butyrine and (Z)-dehydrobutyrine N',N'-dimethylamides
Autorzy:
Broda, Małgorzata
Rzeszotarska, Barbara
Powiązania:
https://bibliotekanauki.pl/articles/1041295.pdf
Data publikacji:
2006
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
ab initio/DFT calculations
hydrogen bonds
dimer
IR spectra
α,β-dehydroamino acids
Opis:
These comparative studies on the aggregation behaviour of Ac-(Z)-ΔAbu-NMe2 and Ac-L-Abu-NMe2 in carbon tetrachloride were performed by the analysis of their FTIR spectra and by theoretical calculations. The percentage of the monomeric form (α) decreased as concentration increased and this occurred to a higher degree for the (Z)-ΔAbu derivative than for its saturated analogue. The dimerization constant KD, calculated on the basis of the intensity of the monomer and associate bands in the νs(N-H) vibration region, is by three orders of magnitude larger for Ac-(Z)-ΔAbu-NMe2 than for Ac-L-Abu-NMe2. The obtained dimer geometries of the dehydro- compound were calculated by the B3LYP/6-31+G** method.
Źródło:
Acta Biochimica Polonica; 2006, 53, 1; 221-226
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Conformational properties of N-acetyl-L-alanine N',N'-dimethylamide.
Autorzy:
Siodłak, Dawid
Rzeszotarska, Barbara
Broda, Małgorzata
Powiązania:
https://bibliotekanauki.pl/articles/1043329.pdf
Data publikacji:
2004
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
ab initio/DFT calculations
N-alkylpeptides
β-turns
alanine derivative
N',N'-dimethylamides
peptide design
Opis:
Ab initio/DFT analysis of the conformational properties of free Ac-Ala-NMe2 (N-acetyl-L-alanine-N',N'-dimethylamide) in terms of the N-H···O, N-H···N, C-H···O hydrogen bonds and Cδ+ = Oδ- dipole attractions was performed. The Ala residue combined with the C-terminal tertiary amide prefers an extended conformation and that characteristic of the (i + 1)th position of the βVIb turn. These can be easily remodelled into a structure compatible with the (i + 1)th position of the βII/βVIa turn. The residue has also the potential to adopt the conformation accommodated at both central positions of the βIII/βIII' turn or the (i + 1)th position of the βI/β'I turn.
Źródło:
Acta Biochimica Polonica; 2004, 51, 1; 137-143
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Conformational properties of N-acetyl-N-methyl-α,β-dehydroalanine N-methylamide
Autorzy:
Macedowska, Agnieszka
Siodłak, Dawid
Rzeszotarska, Barbara
Powiązania:
https://bibliotekanauki.pl/articles/1041296.pdf
Data publikacji:
2006
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
ab initio/DFT calculations
N-alkylpeptides
cis-trans isomerisation
α,β-dehydroamino acids
peptide design
Opis:
The conformational properties of Ac-Δ(Me)Ala-NHMe (N-acetyl-N-methyl-α,β-dehydroalanine N'-methylamide), as the simplest model of N-methyl-α,β-dehydroamino acids, was examined with theoretical methods and in comparison with Ac-ΔAla-NHMe and Ac-ΔAla-NMe2. The N-terminal amide of the Δ(Me)Ala residue easily adopts the configuration cis and the torsion angles φ, ψ are highly flexible. The Δ(Me)Ala residue is a conformational flexibilizer as compared to the parent ΔAla, which is a conformational stiffener. This seems to be the reason why Δ(Me)Ala is found in small natural cyclic peptides, where it ensures the conformational flexibility necessary for biological action.
Źródło:
Acta Biochimica Polonica; 2006, 53, 1; 227-232
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Conformational investigation of α,β-dehydropeptides. XIII. Conformational properties of N-acetyl-α,β-dehydrovaline N',N'-dimethylamide.
Autorzy:
Siodłak, Dawid
Rzeszotarska, Barbara
Broda, Małgorzata
Kozioł, Anna
Kołodziejczyk, Edyta
Powiązania:
https://bibliotekanauki.pl/articles/1043332.pdf
Data publikacji:
2004
Wydawca:
Polskie Towarzystwo Biochemiczne
Tematy:
ab initio/DFT calculations
N',N'-dimethylamides
X-ray crystallography
α,β-dehydroamino acids
peptide design
valine derivative
Opis:
The crystal structure of Ac-ΔVal-NMe2 (ΔVal = α,β-dehydrovaline) was determined by X-ray crystallography. The found angles φ = -60° and ψ = 125° correspond exactly to the respective values of the (i + 1)th residue in idealised β-turn II/VIa. Ab initio/DFT studies revealed that the molecule adopts the angle ψ restricted only to about |130°| and very readily attains the angle φ = about -50°. This is in line with its solid-state conformation. Taken together, these data suggest that the ΔVal residue combined with a C-terminal tertiary amide is a good candidate at the (i + 1)th position in a type II/VIa β-turn.
Źródło:
Acta Biochimica Polonica; 2004, 51, 1; 145-152
0001-527X
Pojawia się w:
Acta Biochimica Polonica
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
The B-Li System. Calorimetric and Theoretical Studies
Układ B-Li. Badania kalorymetryczne i teoretyczne
Autorzy:
Dębski, A.
Braga, M. H.
Gąsior, W.
Powiązania:
https://bibliotekanauki.pl/articles/354959.pdf
Data publikacji:
2015
Wydawca:
Polska Akademia Nauk. Czytelnia Czasopism PAN
Tematy:
phase diagrams
thermodynamic and thermochemical properties
ab initio calculations
calorimetry
diagram fazowy
właściwości termodynamiczne
właściwości termochemiczne
badania kalorymetryczne
Opis:
The standard enthalpy of formation of the B78Li22 alloy was measured with the use of the water reaction calorimetric method at 25 °C (298 K). An X-ray diffraction study of the prepared sample was conducted. The obtained diffraction pattern was different from the patterns for the B3Li and B14Li3 phases. The standard enthalpy of formation obtained for the B78Li22 alloy was -39.0 ± 0.7 kJ/mole of atoms. This value corresponds well with the formation enthalpies of the phases from the boron-lithium system. Theoretical calculations of the standard enthalpy of formation were conducted for the B78Li22 alloy and the phases from B-Li system, which were investigated earlier. A discussion of the deviations observed between both sets of data (experimental and calculated) was performed. Additionally, DTA studies were performed for 14 alloys of the concentrations from 40 to 100 at. % of Li.
Standardowa entalpia tworzenia stopu B78Li22 została zmierzona metodą kalorymetrii reakcyjnej wodnej. Próbka stopu po wyżarzaniu była poddana badaniom strukturalnym metodą dyfrakcji promieniowania rentgenowskiego. Uzyskany dyfraktogram jest inny od dyfraktogramów dla faz B3Li ora B14Li3. Zmierzona standardowa entalpia tworzenia stopu B78Li22 wyniosła -39.0 ± 0.7 kJ/mol atomów. Wartość ta dobrze koreluje z entalpią tworzenia faz z układu bor-lit. Przeprowadzone zostały również obliczenia teoretyczne standardowej entalpii tworzenia dla stopu B78Li22 oraz faz z układu B-Li, wcześniej badanych. Zaobserwowane rozbieżności między teoretycznymi i eksperymentalnymi wartościami entalpii tworzenia zostały przedyskutowane. Ponadto, wykonano pomiary DTA dla 14 stopów o stężeniach od 40 do 100 % at. Li.
Źródło:
Archives of Metallurgy and Materials; 2015, 60, 4; 2513-2520
1733-3490
Pojawia się w:
Archives of Metallurgy and Materials
Dostawca treści:
Biblioteka Nauki
Artykuł
Tytuł:
Theoretical study of kinetic isotope effects on hydrogen abstraction reactions
Autorzy:
Kurosaki, Y.
Powiązania:
https://bibliotekanauki.pl/articles/147000.pdf
Data publikacji:
2002
Wydawca:
Instytut Chemii i Techniki Jądrowej
Tematy:
ab initio molecular orbital method
hyrogen abstraction reaction
potential energy surface
secondary isotope effect
transition state theory
tunneling
Opis:
Effects of isotopic substitutions of "spectator" hydrogens on rate constants have been theoretically examined for the CH3 + H2 ' CH4 + H (I) and C2H + H2 ' C2H2 + H (II) reactions using variational transition state theory with the multidimensional semiclassical tunneling correction. A small but significant secondary isotope effect was found for reaction (I) but almost no isotope effect was found for reaction (II). This is because the potential energy surface for reaction (II) has an "early" character.
Źródło:
Nukleonika; 2002, 47,suppl.1; 81-88
0029-5922
1508-5791
Pojawia się w:
Nukleonika
Dostawca treści:
Biblioteka Nauki
Artykuł
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