CN109992867B - Composite material characteristic research simulation method for cubic zirconia doping Y, nb - Google Patents
Composite material characteristic research simulation method for cubic zirconia doping Y, nb Download PDFInfo
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Abstract
The invention discloses a simulation research method for optical and electrical characteristics and modification of a ZrO 2-based crystal material, which adopts a first sexual principle based on a density functional theory, takes ZrO2 as a matrix, carries out specific transition element Y, nb doping on the ZrO 2-based crystal material, firstly establishes a rough model, then establishes a stable crystal model through calculation, calculates and analyzes the energy band structure, the spectral density and the optical characteristics of the crystal model, and has the advantages of lower cost, simple operation, high accuracy, wide application and good repeatability. According to the method, a Y, nb co-doped stable composite model is constructed for the first time, the change of the energy bands before and after a composite system is given, and the change reason is analyzed by revealing the change rule; meanwhile, the optical property of the composite system is calculated, and a theoretical basis is laid for developing a novel multifunctional crystal material.
Description
Technical Field
The invention relates to a composite material characteristic research simulation method of cubic zirconia doping Y, nb, belonging to the field of materialology.
Background
ZrO2 has a wide band gap and a high dielectric constant k value as a novel transition metal oxide material. Are well understood in the microelectronics industry and are considered to have great value to be discovered. Importantly, zrO2 has application in various aspects, such as application of a protective layer, application of a luminescent material, cathode materials of a solid fuel cell, oxygen sensors and the like, has more stable chemical properties, and is stronger than other materials in chemical stability, mechanical strength, acid and alkali corrosion resistance, ion migration resistance and the like. ZrO2 is increasingly attracting interest due to its many excellent properties, and in recent years, researchers have studied its structure abroad, but the study of its magnetism is in the beginning.
The obtained cubic zirconia ZrO 2-based novel functional material has rapid research and development, and has wide application in a plurality of fields such as storage devices, optical applications, nuclear industry, high-temperature refractory materials, solid electrolytes, oxygen sensing devices, dental treatment and the like. The material which is simulated and calculated by the method has good application prospect in the aspects of storage devices, optical application, sensing devices and the like.
ZrO2 has three common crystal structures, namely a monoclinic phase, a tetragonal phase and a cubic phase, and ZrO2 exists in the monoclinic phase at normal temperature, gradually turns into the tetragonal phase when the temperature is increased to be close to 1200K, gradually turns into the cubic phase when the temperature is further increased to be close to 2300K, and simultaneously has excellent properties in many other aspects as a typical high-K material. The phase transition of ZrO2 can be achieved by doping other elements besides temperature. According to the method, cubic ZrO2 is stabilized at normal temperature by calculating the simulated doping Y, nb.
Disclosure of Invention
Aiming at the defects of the prior art, the invention aims to provide a composite material characteristic research simulation method of cubic zirconia doping Y, nb, so as to solve the problem that cubic ZrO2 is stabilized at normal temperature by calculating simulated doping Y, nb.
In order to achieve the above object, the present invention is realized by the following technical scheme:
a composite material characteristic research simulation method of cubic zirconia doping Y, nb is used for model construction of composite materials, system energy band structure, electron energy density and calculation of optical absorption and reflection change rules. In order to solve the problems, the technical scheme adopted by the invention comprises the following steps:
(1) Collecting x-ray diffraction data of an experimental sample, and transmitting the data information file to a master Studio 2017 software through a universal data port;
(2) In the masterstudio 2017 software, carrying out fine modification analysis on experimental data to obtain a map as shown in fig. 1;
(3) In the masterstudio 2017 software, c-ZrO2 single cells are introduced, the lattice constant of the original cells is a=b=c= 0.5070nm, and the lattice constant is smaller than the experimental value, so that the crystal structure optimization is required;
(4) A CASTEP module in a master Studio 2017 software package is selected for structural optimization, the total energy convergence standard is set to be 1 multiplied by 10 < -5 > eV/atom, the internal stress is smaller than 0.05Gpa, the displacement is smaller than 0.0001nm, the maximum force field is smaller than 0.03ev, and the lattice constant of the optimized unit cell is 0.5118nm;
(5) The optimized unit cell expansion is made into a 2 x 2 super unit cell with three dimensions, the lattice constant is 1.0236nm, and the model diagram is shown in figure 2;
(6) 2 Zr atoms on the top and side lines in the super cell are selected to be replaced by Y atoms, 2 Zr atoms on the other side lines are selected to be replaced by Nb atoms, and a structural model of the doped composite system is built as shown in figure 2;
(7) Performing structural optimization on the replaced super cell structure again, wherein each convergence standard of the structural optimization is not lower than that of the first structural optimization, such as the first optimization setting, the super cell after complete relaxation is of a cubic structure, and the lattice constant of a=b=c= 1.0257nm, as shown in the top view of fig. 2;
(8) Testing the established super cell model, and calculating to obtain x-ray powder diffraction data of the super cell by using a powder diffraction module;
(9) Comparing the calculated super cell with the test powder diffraction data to verify whether the super cell is completely overlapped;
(10) If the calculated data and the experimental data are not overlapped, the positions of atoms in the unit cells can be adjusted to enable the two image data to be overlapped;
(11) Performing next energy task calculation by using the established super cell model matched with the test, and selecting a calculation task as 'energy' in a CASTEP module; selecting the plane wave cutoff energy to be 380eV; adopting K grid point setting of 4 multiplied by 4 Monkhorst-pack, adding spin polarization, and adopting a PBE scheme in generalized gradient approximation GGA to process exchange association interaction between valence electrons;
(12) Selecting proper pseudopotential for energy calculation of an electronic structure, and for transition metal atoms such as Y, zr, nb and the like, calculating an ultra-soft pseudopotential, wherein the energy gap of the energy band structure is low due to the fact that d electron strong correlation interaction is not considered, and the model conservation pseudopotential is selected for calculation;
(13) The valence electrons of O, Y, zr and Nb are respectively 2s22p4,3d104d15s2,3d104d 25s2 and 3d104d35s 2;
(14) Calculating the electronic energy band structure of the super cell model as shown in figure 3;
(15) Calculating electron wave-division density of O, Y, zr and Nb elements as shown in figure 4;
(16) The differential electron density distribution of the calculation model is shown in fig. 5;
(17) Calculating the model optical absorptivity as shown in fig. 6;
(18) Calculating the model optical reflectivity as shown in fig. 7;
(19) The calculated model conductivity is shown in figure 8.
As a further supplement to the invention, in FIG. 1, the imported experimental data can be reasonably well fitted to the spectral lines calculated by the model, and the fitting factor is less than 10%, which indicates that the model established by us is consistent with the crystal structure of the sample.
As a further supplement to the invention, the position and symmetry of 96 atoms in the model can be clearly seen in FIG. 2, and the space group is P4/MMM.
As a further supplement of the invention, the energy band structure of the crystal model can be obtained in FIG. 3, the energy band gap is 3.583eV directly, and the combination of the high melting point property of c-ZrO2 shows that the material can have great application potential in the aspect of high-temperature-resistant insulated gate or high-temperature semiconductor through Y and Nb co-doping.
In addition to the present invention, in fig. 4-6, the spectral density of each element is only analyzed to analyze the electron energy density near the fermi surface, and the analysis shows that the valence top in the doped crystal model is mainly composed of p electrons, the conduction band bottom is mainly composed of d, and the d electrons at the bottom of the conduction band can be obtained from the graph to be contributed by Nb atoms.
In addition to the present invention, in fig. 7-8, electron differential density illustrates the variation of the electron density distribution in the crystal model after doping in the 100 and 110 planes.
As a further supplement to the present invention, the optical absorption lines of the crystalline modeling material are shown in FIG. 9, which lines illustrate the absorption of the material in the visible portion and greater absorption in the ultraviolet portion. The spectrum corresponds to the excitation of the material, and the wavelength of the absorption peak is the wavelength corresponding to the energy during excitation.
As a further supplement to the invention, the optical reflection lines of the crystalline model material are given in FIG. 10, whereby we can obtain the relative refractive index and surface finish of the material. The light emitted by the luminescent material is reflected in a color corresponding to the wavelength of the spectrum, and generally has a wavelength greater than the wavelength of the absorption spectrum.
Advantageous effects
The invention has the beneficial effects that: the invention provides a simulation research method for optical and electrical characteristics and modification of a ZrO 2-based crystal material, which adopts a first sexual principle based on a density functional theory, takes ZrO2 as a matrix, carries out specific transition element Y, nb doping on the ZrO 2-based crystal material, firstly establishes a rough model, then establishes a stable crystal model through calculation, calculates and analyzes the energy band structure, the spectral density and the optical characteristics of the crystal model, and has the advantages of lower cost, simple operation, high accuracy, wide application and good repeatability. According to the method, a Y, nb co-doped stable composite model is constructed for the first time, the change of the energy bands before and after a composite system is given, and the change reason is analyzed by revealing the change rule; meanwhile, the optical property of the composite system is calculated, and a theoretical basis is laid for developing a novel multifunctional crystal material.
Drawings
Other features, objects and advantages of the present invention will become more apparent upon reading of the detailed description of non-limiting embodiments, given with reference to the accompanying drawings in which:
FIG. 1 is a diagram of a crystalline model x-ray powder diffraction line;
FIG. 2 is a schematic diagram of a super cell after doping Y, nb;
FIG. 3 is a band structure diagram of a crystal model;
FIG. 4 is a graph of the total density of states of electrons in a crystal model;
FIGS. 5-6 are electron-division wave density diagrams of elements in a crystal model;
FIG. 7 is a graph of electron differential density at 100 planes in a crystal model;
FIG. 8 is a graph of electron differential density at 110 planes in a crystal model;
FIG. 9 is a graph of the optical absorption spectrum of the crystal;
FIG. 10 is a graph of the optical reflection spectrum of a crystal;
FIG. 11 is a graph of the photoelectroconductivity of crystals.
Detailed Description
The invention is further described in connection with the following detailed description, in order to make the technical means, the creation characteristics, the achievement of the purpose and the effect of the invention easy to understand.
Referring to fig. 1-11, the present invention provides a scheme of a composite material characteristic research simulation method of cubic zirconia doping Y, nb:
a composite material characteristic research simulation method of cubic zirconia doping Y, nb is used for model construction of composite materials, system energy band structure, electron energy density and calculation of optical absorption and reflection change rules. In order to solve the problems, the technical scheme adopted by the invention comprises the following steps:
(1) Collecting x-ray diffraction data of an experimental sample, and transmitting the data information file to a master Studio 2017 software through a universal data port;
(2) In the masterstudio 2017 software, carrying out fine modification analysis on experimental data to obtain a map as shown in fig. 1;
(3) In the masterstudio 2017 software, c-ZrO2 single cells are introduced, the lattice constant of the original cells is a=b=c= 0.5070nm, and the lattice constant is smaller than the experimental value, so that the crystal structure optimization is required;
(4) A CASTEP module in a master Studio 2017 software package is selected for structural optimization, the total energy convergence standard is set to be 1 multiplied by 10 < -5 > eV/atom, the internal stress is smaller than 0.05Gpa, the displacement is smaller than 0.0001nm, the maximum force field is smaller than 0.03ev, and the lattice constant of the optimized unit cell is 0.5118nm;
(5) The optimized unit cell expansion is made into 2 x 2 super unit cells with three dimensions, the lattice constant is 1.0236nm, and the model diagram is shown in figure 2
(6) 2 Zr atoms on the top and side lines in the super cell are selected to be replaced by Y atoms, 2 Zr atoms on the other side lines are selected to be replaced by Nb atoms, and a structural model of the doped composite system is built as shown in figure 2;
(7) Performing structural optimization on the replaced super cell structure again, wherein each convergence standard of the structural optimization is not lower than that of the first structural optimization, such as the first optimization setting, the super cell after complete relaxation is of a cubic structure, and the lattice constant of a=b=c= 1.0257nm, as shown in the top view of fig. 2;
(8) Testing the established super cell model, and calculating to obtain x-ray powder diffraction data of the super cell by using a powder diffraction module;
(9) Comparing the calculated super cell with the test powder diffraction data to verify whether the super cell is completely overlapped;
(10) If the calculated data and the experimental data are not overlapped, the positions of atoms in the unit cells can be adjusted to enable the two image data to be overlapped;
(11) Performing next energy task calculation by using the established super cell model matched with the test, and selecting a calculation task as 'energy' in a CASTEP module; selecting the plane wave cutoff energy to be 380eV; adopting K grid point setting of 4 multiplied by 4 Monkhorst-pack, adding spin polarization, and adopting a PBE scheme in generalized gradient approximation GGA to process exchange association interaction between valence electrons;
(12) Selecting proper pseudopotential for energy calculation of an electronic structure, and for transition metal atoms such as Y, zr, nb and the like, calculating an ultra-soft pseudopotential, wherein the energy gap of the energy band structure is low due to the fact that d electron strong correlation interaction is not considered, and the model conservation pseudopotential is selected for calculation;
(13) The valence electrons of O, Y, zr and Nb are respectively 2s22p4,3d104d15s2,3d104d 25s2 and 3d104d35s 2;
(14) Calculating the electronic energy band structure of the super cell model as shown in figure 3;
(15) Calculating electron wave-division density of O, Y, zr and Nb elements as shown in figure 4;
(16) The differential electron density distribution of the calculation model is shown in fig. 5;
(17) Calculating the model optical absorptivity as shown in fig. 6;
(18) Calculating the model optical reflectivity as shown in fig. 7;
(19) The calculated model conductivity is shown in figure 8.
In fig. 1, the introduced experimental data can be reasonably well fitted to the spectral lines calculated by the model, and the fitting factor is less than 10%, which indicates that the model established by us is consistent with the crystal structure of the sample.
The position and symmetry of 96 atoms in the model can be clearly seen in FIG. 2, and the space group is P4/MMM.
The energy band structure of the crystal model can be obtained in fig. 3, the energy band gap is 3.583eV, and the high melting point property of c-ZrO2 is combined, so that the material can have great application potential in the aspect of high-temperature-resistant insulated gate or high-temperature semiconductor through Y and Nb co-doping.
In fig. 4-6, the spectral density of each element is only analyzed to determine the electron energy density near the fermi surface, and the analysis shows that the valence state top in the doped crystal model is mainly composed of p electrons, the conduction band bottom is mainly composed of d, and the d electrons at the bottom of the conduction band can be obtained from the graph to be contributed by Nb atoms.
In fig. 7-8, electron differential density illustrates the variation of the electron density distribution in the crystal model after doping in the 100-plane and 110-plane regions.
The optical absorption lines of the crystalline modeling material are shown in fig. 9, which illustrate the absorption of the material in the visible portion and the greater absorption in the ultraviolet portion. The spectrum corresponds to the excitation of the material, and the wavelength of the absorption peak is the wavelength corresponding to the energy during excitation.
The optical reflection lines of the crystalline modeling material are given in fig. 10, from which we can obtain the relative refractive index and surface finish of the material. The light emitted by the luminescent material is reflected in a color corresponding to the wavelength of the spectrum, and generally has a wavelength greater than the wavelength of the absorption spectrum.
While the fundamental and principal features of the invention and advantages of the invention have been shown and described, it will be apparent to those skilled in the art that the invention is not limited to the details of the foregoing exemplary embodiments, but may be embodied in other specific forms without departing from the spirit or essential characteristics thereof. The present embodiments are, therefore, to be considered in all respects as illustrative and not restrictive, the scope of the invention being indicated by the appended claims rather than by the foregoing description, and all changes which come within the meaning and range of equivalency of the claims are therefore intended to be embraced therein. Any reference sign in a claim should not be construed as limiting the claim concerned.
Furthermore, it should be understood that although the present disclosure describes embodiments, not every embodiment is provided with a separate embodiment, and that this description is provided for clarity only, and that the disclosure is not limited to the embodiments described in detail below, and that the embodiments described in the examples may be combined as appropriate to form other embodiments that will be apparent to those skilled in the art.
Claims (3)
1. A method for researching and simulating characteristics of a composite material doped with cubic zirconia Y, nb is used for constructing a model of the composite material, calculating a system energy band structure, an electron energy state density and an optical absorption and reflection change rule, and comprises the following steps:
(1) Collecting x-ray diffraction data of an experimental sample, and transmitting the data information file to a master Studio 2017 software through a universal data port;
(2) In the masterstudio 2017 software, performing fine modification analysis on experimental data;
(3) In the masterstudio 2017 software, c-ZrO2 single cells are introduced, the lattice constant of the original cells is a=b=c= 0.5070nm, and the lattice constant is smaller than the experimental value, so that the crystal structure optimization is required;
(4) The CASTEP module in the master Studio 2017 software package is selected for structural optimization, and the total energy convergence standard is set to be 1 multiplied by 10 -5 eV/atom, internal stress less than 0.05Gpa, displacement less than 0.0001nm, maximum force field less than 0.03eV, and optimized lattice constant of 0.5118nm;
(5) The optimized unit cell expansion is manufactured into 2 x 2 super unit cells in three dimensions, and the lattice constant is 1.0236nm;
(6) 2 Zr atoms on the top and side lines in the super cell are selected to be replaced by Y atoms, 2 Zr atoms on the other side lines are selected to be replaced by Nb atoms, and a structural model of a doped composite system is established;
(7) Performing structural optimization on the replaced super cell structure again, wherein each convergence standard of the structural optimization is not lower than that of the first structural optimization, and the super cell after complete relaxation is of a cubic structure, and the lattice constant of a=b=c= 1.0257nm;
(8) Testing the established super cell model, and calculating to obtain x-ray powder diffraction data of the super cell by using a powder diffraction module;
(9) Comparing the calculated super cell with the test powder diffraction data to verify whether the super cell is completely overlapped;
(10) If the calculated data and the experimental data are not overlapped, adjusting the positions of atoms in the unit cells to enable the two image data to be overlapped;
(11) Performing next energy task calculation by using the established super cell model matched with the test, and selecting a calculation task as 'energy' in a CASTEP module; selecting the plane wave cutoff energy to be 380eV; adopting K grid point setting of 4 multiplied by 4 Monkhorst-pack, adding spin polarization, and adopting a PBE scheme in generalized gradient approximation GGA to process exchange association interaction between valence electrons;
(12) Calculating selected pseudopotentials for the energy of an electronic structure, and for Y, zr and Nb transition metal atoms, calculating the ultra-soft pseudopotential, wherein the energy gap of the energy band structure is low due to the fact that d electron strong correlation interaction is not considered, and calculating the mode conservation pseudopotential;
(13) The valence electrons of O, Y, zr and Nb elements are respectively 2s 2 2p 4 ，3d 10 4d 1 5s 2 ,3d 10 4d 2 5s 2 ，3d 10 4d 3 5s 2 ；
(14) Calculating an electronic energy band structure of the super cell model;
(15) Calculating the electron wave-splitting density of O, Y, zr and Nb elements;
(16) Calculating the differential electron density distribution of the model;
(17) Calculating the optical absorptivity of the model;
(18) Calculating the optical reflectivity of the model;
(19) Model conductivity was calculated.
2. The simulation method for researching the characteristics of the cubic zirconia doped Y, nb composite material according to claim 1, wherein the simulation method comprises the following steps: the line fitting factor calculated by the imported experimental data and the model is less than 10%.
3. The simulation method for researching the characteristics of the cubic zirconia doped Y, nb composite material according to claim 1, wherein the simulation method comprises the following steps: the space group is P4/MMM.
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