CN109992867A - A kind of composite characteristics research emulation mode of cubic zirconia doping Y, Nb - Google Patents
A kind of composite characteristics research emulation mode of cubic zirconia doping Y, Nb Download PDFInfo
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Abstract
The invention discloses a kind of pair of ZrO2 base crystalline material optical and electrical properties and the simulation study methods of modification, using the first principle based on density functional theory, using ZrO2 as matrix, specific transitions element Y, Nb doping are carried out to it, initially set up rough model, stable crystal model is constructed by calculating again, and its band structure, the partial wave density of states, optical characteristics are calculated and analyzed, cost is relatively low, easy to operate, accuracy is high, is widely used and reproducible.The reason of present invention constructs the stabilization composite model that Y, Nb are co-doped with for the first time, provides the variation of energy band before and after compound system, and discloses analysis on change variation；And the optical property of compound system is calculated simultaneously, theoretical basis has been established to develop novel and multifunctional crystalline material.
Description
Technical field
The present invention is the composite characteristics research emulation mode of a kind of cubic zirconia doping Y, Nb, belongs to materialogy neck
Domain.
Background technique
ZrO2 has wider band gap and high dielectric constant k value, as a kind of novel transition metal oxide material.?
It is expected very much in microelectronic industry, it is believed that there is the powerful value for needing to be excavated.Importantly, ZrO2 has in all various aspects
Using, for example, the utilization of protective layer, the cathode material of luminescent material and solid fuel cell and lambda sensor etc. have it is more stable
Chemical property, be better than other materials in terms of chemical stability, mechanical strength, acid-alkali-corrosive-resisting ability and Ion transfer
Material.ZrO2 is just increasingly evoking the interest of people because of its many excellent properties, in recent years, though it is external have researcher to its structure into
Row research, but the research magnetic to it is in the starting stage.
It is rapid to obtain new function material research and development of the cubic zirconia based on ZrO2, in memory device, optics
It is widely used using, various fields such as nuclear industry, high-temperature refractory, solid electrolyte, lambda sensor part, dental care.
We simulate the material of calculating in memory device, and optical application, senser element etc. has good application prospect.
ZrO2 is there are three types of common crystal structure, monoclinic phase, tetragonal phase and cubic phase, and ZrO2 is deposited under room temperature with monoclinic phase
, tetragonal phase is gradually converted into when temperature is increased near 1200K, when temperature further rises near 2300K, just by
Gradually it is changed into cubic phase, cubic phase ZrO2 is also equipped with the excellent properties of a lot of other aspects as typical high-k material simultaneously.
Other than temperature, the phase transformation of ZrO2 can also be realized by doping other elements.The present invention by calculating simulation adulterate Y,
Nb is stable at cubic phase ZrO2 under room temperature.
Summary of the invention
In view of the deficienciess of the prior art, it is an object of the present invention to provide the composite woods of cubic zirconia doping Y, Nb a kind of
Characteristic research emulation mode is expected, to solve to make cubic phase ZrO2 be stable at asking under room temperature by calculating simulation doping Y, Nb
Topic.
To achieve the goals above, the present invention is to realize by the following technical solutions:
The composite characteristics of a kind of doping of cubic zirconia Y, Nb study emulation mode, be composite material model construction,
System band structure, density of electronic states, the calculating of optical absorption and change of reflection rule.To solve the above problems, of the invention
The technical solution taken is following steps:
(1) the x-ray diffraction data for acquiring laboratory sample, which is passed to by general purpose data port
2017 software of Masterial Studio；
(2) in 2017 software of Masterial Studio, refine processing analysis is carried out to experimental data, is obtained such as Fig. 1 figure
Spectrum；
(3) in 2017 software of Masterial Studio, c-ZrO2 single cell is imported, primitive unit cell lattice constant is a=b=c
=0.5070nm, it is less than normal than experiment value, need crystal structure to optimize；
(4) the CASTEP module in 2017 software package of Masterial Studio is selected, structure optimization is carried out, gross energy is set
Convergence is 1 × 10-5 eV/atom, and internal stress is less than 0.05Gpa, is displaced less than 0.0001 nm, the maximum field of force is less than
0.03ev, structure cell lattice constant is 0.5118nm after optimization；
(5) super cell for the 2*2*2 that the structure cell extension after optimization is made as in three dimensions, lattice constant 1.0236nm,
Illustraton of model such as Fig. 2；
(6) 2 Zr atoms on vertex and sideline are selected in super cell, Y atom is replaced with, selects 2 Zr originals on other sideline
Son replaces with Nb atom, as Fig. 2 establishes the structural model of doped and compounded system；
(7) replaced super cell's structure is subjected to primary structure optimization again, each convergence of structure optimization is not less than the
The standard of primary structure optimization, such as first time optimal setting, super cell or cubic structure after complete relaxation, lattice constant a=b=
C=1.0257nm, such as Fig. 2 top view；
(8) super cell's model of foundation is tested, using powder diffraction module, the x-ray powder of super cell is calculated
Diffraction data；
(9) super cell that comparing calculation obtains and test powder diffraction data, verify whether to be completely coincident；
(10) it is not overlapped if calculating data with experimental data, the position of atom makes the two image data weight in adjustable structure cell
It closes；
(11) the energy task computation that next step is carried out using super cell's model of the foundation to match with test, in CASTEP mould
In block, select calculating task for " energy "；Select plane wave cut-off for 380eV；Using 4 × 4 × 4 Monkhorst-
The K mesh point of pack is arranged, and spin polarization is added, and selects between the PBE scheme processing valence electron in generalized gradient approximation GGA
Exchange correlation interaction；
(12) suitable pseudo potential is chosen to the energy balane of electronic structure, for Y, the transition metal atoms such as Zr, Nb, ultra-soft pseudo potential
Calculated result causes the forbidden bandwidth of band structure relatively low, we select mould conservation because not considering that d electron strong correlation interacts
Pseudo potential is calculated；
(13) valence electron of O, Y, Zr, Nb element takes 2s22p4,3d104d15s2,3d104d25s2,3d104d35s2 respectively
；
(14) electronic band structure such as Fig. 3 of super cell's model is calculated；
(15) O, Y, Zr, the electronics partial wave density of states such as Fig. 4 of Nb element are calculated；
(16) difference electron density distribution such as Fig. 5 of computation model；
(17) computation model optical absorptivity such as Fig. 6；
(18) computation model optical reflectivity such as Fig. 7；
(19) computation model conductivity such as Fig. 8.
As further supplement of the invention, in Fig. 1, the spectral line that experimental data and the model of importing calculate can be fairly good
Fitting, be fitted the factor less than 10%, illustrate that model that we establish and the crystal structure of sample are identical.
As further supplement of the invention, 96 atoms position and right in a model can be clearly seen that in Fig. 2
Title property, space group is P4/MMM.
As further supplement of the invention, it can be concluded that the band structure of crystal model, immediately arrives at energy band band in Fig. 3
Gap is 3.583eV, in conjunction with the high-melting-point property of c-ZrO2, illustrates that the material can be by Y, Nb codope is in high-temperature insulation grid
There is very big application potential in terms of pole or high temperature semiconductors.
As further supplement of the invention, in Fig. 4-6, the partial wave density of states of each element we only analyze near Fermi surface
Density of electronic states, valence state top is mainly made of p electronics in analytic explanation doped crystal model, and conduction band bottom is mainly made of d,
Also thus it can show that the d electronics of conduction band bottom is contributed by Nb atom by figure.
As further supplement of the invention, in Fig. 7-8, electronic differential density is illustrated in crystal model, after doping
The each electron density distribution variation in 100 faces and 110 faces.
As further supplement of the invention, the optical absorption spectral line of crystal model material is provided in Fig. 9, spectral line explanation should
Material has larger absorption in visible light part absorbing state, in ultraviolet part.Corresponding spectrum, absorbs when being material excitation
The wavelength at peak is exactly energy corresponding wavelength when exciting.
As further supplement of the invention, the optical reflection spectral line of crystal model material is provided in Figure 10, thus we
The relative index of refraction and surface smoothness of available material.The case where reacting luminescent material radiant light, when corresponding to the wavelength of spectrum
Luminous color, in general its wavelength are greater than the wavelength of absorption spectrum.
Beneficial effect
Beneficial effects of the present invention: the present invention provides the emulation of a kind of pair of ZrO2 base crystalline material optical and electrical properties and modification to grind
Study carefully method, using the first principle based on density functional theory, using ZrO2 as matrix, specific transitions element Y, Nb are carried out to it
Doping, initially sets up rough model, then constructs stable crystal model by calculating, and to its band structure, the partial wave density of states,
Optical characteristics is calculated and has been analyzed, and cost is relatively low, easy to operate, accuracy is high, is widely used and reproducible.The present invention
The stabilization composite model that Y, Nb are co-doped with is constructed for the first time, provides the variation of energy band before and after compound system, and discloses changing rule
The reason of analyzing variation；And the optical property of compound system is calculated simultaneously, it is established to develop novel and multifunctional crystalline material
Theoretical basis.
Detailed description of the invention
Upon reading the detailed description of non-limiting embodiments with reference to the following drawings, other feature of the invention,
Objects and advantages will become more apparent upon:
Fig. 1 is crystal model x-ray powder diffraction spectral line；
Fig. 2 is super cell's illustraton of model after doping Y, Nb；
Fig. 3 is the band structure figure of crystal model；
Fig. 4 is electronics total state density figure in crystal model；
Fig. 5-6 is each element electronics partial wave density of states figure in crystal model；
Fig. 7 is in crystal model in 100 face electronic differential density maps；
Fig. 8 is in crystal model in 110 face electronic differential density maps；
Fig. 9 crystal optics absorption spectra line chart；
Figure 10 crystal optics reflects spectrum；
Figure 11 crystal photoconductivity spectrogram.
Specific embodiment
To be easy to understand the technical means, the creative features, the aims and the efficiencies achieved by the present invention, below with reference to
Specific embodiment, the present invention is further explained.
Fig. 1-Figure 11 is please referred to, the present invention provides the composite characteristics research emulation of a kind of cubic zirconia doping Y, Nb
The scheme of method:
The composite characteristics of a kind of doping of cubic zirconia Y, Nb study emulation mode, be composite material model construction,
System band structure, density of electronic states, the calculating of optical absorption and change of reflection rule.To solve the above problems, of the invention
The technical solution taken is following steps:
(1) the x-ray diffraction data for acquiring laboratory sample, which is passed to by general purpose data port
2017 software of Masterial Studio；
(2) in 2017 software of Masterial Studio, refine processing analysis is carried out to experimental data, is obtained such as Fig. 1 figure
Spectrum；
(3) in 2017 software of Masterial Studio, c-ZrO2 single cell is imported, primitive unit cell lattice constant is a=b=c
=0.5070nm, it is less than normal than experiment value, need crystal structure to optimize；
(4) the CASTEP module in 2017 software package of Masterial Studio is selected, structure optimization is carried out, gross energy is set
Convergence is 1 × 10-5 eV/atom, and internal stress is less than 0.05Gpa, is displaced less than 0.0001 nm, the maximum field of force is less than
0.03ev, structure cell lattice constant is 0.5118nm after optimization；
(5) super cell for the 2*2*2 that the structure cell extension after optimization is made as in three dimensions, lattice constant 1.0236nm,
Illustraton of model such as Fig. 2
(6) 2 Zr atoms on vertex and sideline are selected in super cell, Y atom is replaced with, selects 2 Zr originals on other sideline
Son replaces with Nb atom, as Fig. 2 establishes the structural model of doped and compounded system；
(7) replaced super cell's structure is subjected to primary structure optimization again, each convergence of structure optimization is not less than the
The standard of primary structure optimization, such as first time optimal setting, super cell or cubic structure after complete relaxation, lattice constant a=b=
C=1.0257nm, such as Fig. 2 top view；
(8) super cell's model of foundation is tested, using powder diffraction module, the x-ray powder of super cell is calculated
Diffraction data；
(9) super cell that comparing calculation obtains and test powder diffraction data, verify whether to be completely coincident；
(10) it is not overlapped if calculating data with experimental data, the position of atom makes the two image data weight in adjustable structure cell
It closes；
(11) the energy task computation that next step is carried out using super cell's model of the foundation to match with test, in CASTEP mould
In block, select calculating task for " energy "；Select plane wave cut-off for 380eV；Using 4 × 4 × 4 Monkhorst-
The K mesh point of pack is arranged, and spin polarization is added, and selects between the PBE scheme processing valence electron in generalized gradient approximation GGA
Exchange correlation interaction；
(12) suitable pseudo potential is chosen to the energy balane of electronic structure, for Y, the transition metal atoms such as Zr, Nb, ultra-soft pseudo potential
Calculated result causes the forbidden bandwidth of band structure relatively low, we select mould conservation because not considering that d electron strong correlation interacts
Pseudo potential is calculated；
(13) valence electron of O, Y, Zr, Nb element takes 2s22p4,3d104d15s2,3d104d25s2,3d104d35s2 respectively
；
(14) electronic band structure such as Fig. 3 of super cell's model is calculated；
(15) O, Y, Zr, the electronics partial wave density of states such as Fig. 4 of Nb element are calculated；
(16) difference electron density distribution such as Fig. 5 of computation model；
(17) computation model optical absorptivity such as Fig. 6；
(18) computation model optical reflectivity such as Fig. 7；
(19) computation model conductivity such as Fig. 8.
In Fig. 1, the fitting that the spectral line that the experimental data of importing and model calculate can be fairly good is fitted the factor less than 10%,
Illustrate that the crystal structure for the model and sample that we establish is identical.
It can be clearly seen that 96 atoms position and symmetry in a model in Fig. 2, space group is P4/MMM.
It can be concluded that the band structure of crystal model, immediately arriving at energy band band gap is 3.583eV, in conjunction with c-ZrO2 in Fig. 3
High-melting-point property, illustrate that the material can have very in terms of high-temperature insulation grid or high temperature semiconductors by Y, Nb codope
Big application potential.
In Fig. 4-6, the partial wave density of states of each element we only analyze the density of electronic states near Fermi surface, analytic explanation
Valence state top is mainly made of p electronics in doped crystal model, and conduction band bottom is mainly made of d, also thus can obtain conduction band bottom by figure
D electronics be to be contributed by Nb atom.
In Fig. 7-8, electronic differential density is illustrated in crystal model, in each electron density in 100 faces and 110 faces after doping
Changes in distribution.
The optical absorption spectral line of crystal model material is provided in Fig. 9, spectral line illustrates that the material absorbs feelings in visible light part
Condition has larger absorption in ultraviolet part.Corresponding spectrum when being material excitation, the wavelength of absorption peak is exactly energy when exciting
Corresponding wavelength.
The optical reflection spectral line of crystal model material is provided in Figure 10, thus the relative index of refraction of our available materials
And surface smoothness.The case where reacting luminescent material radiant light, the color of the wave long persistent luminescence of corresponding spectrum, in general its wavelength
Greater than the wavelength of absorption spectrum.
The above shows and describes the basic principles and main features of the present invention and the advantages of the present invention, for this field skill
For art personnel, it is clear that invention is not limited to the details of the above exemplary embodiments, and without departing substantially from spirit of the invention or
In the case where essential characteristic, the present invention can be realized in other specific forms.Therefore, in all respects, should all incite somebody to action
Embodiment regards exemplary as, and is non-limiting, the scope of the present invention by appended claims rather than on state
Bright restriction, it is intended that including all changes that fall within the meaning and scope of the equivalent elements of the claims in the present invention
It is interior.Any reference signs in the claims should not be construed as limiting the involved claims.
In addition, it should be understood that although this specification is described in terms of embodiments, but not each embodiment is only wrapped
Containing an independent technical solution, this description of the specification is merely for the sake of clarity, and those skilled in the art should
It considers the specification as a whole, the technical solutions in the various embodiments may also be suitably combined, forms those skilled in the art
The other embodiments being understood that.
Claims (4)
- It is the model structure of composite material 1. a kind of composite characteristics of cubic zirconia doping Y, Nb study emulation mode It builds, system band structure, density of electronic states, the calculating of optical absorption and change of reflection rule.
- 2. to solve the above problems, the technical scheme adopted by the invention is as follows following steps:The x-ray diffraction data for acquiring laboratory sample, which is passed to by general purpose data port 2017 software of Masterial Studio；In 2017 software of Masterial Studio, refine processing analysis is carried out to experimental data, is obtained such as Fig. 1 map；In 2017 software of Masterial Studio, import c-ZrO2 single cell, primitive unit cell lattice constant be a=b=c= 0.5070nm, it is less than normal than experiment value, need crystal structure to optimize；The CASTEP module in 2017 software package of Masterial Studio is selected, structure optimization is carried out, setting gross energy is restrained Standard is 1 × 10-5 eV/atom, and internal stress is less than 0.05Gpa, and displacement is less than 0.03ev less than 0.0001 nm, the maximum field of force, Structure cell lattice constant is 0.5118nm after optimization；The super cell for the 2*2*2 that structure cell extension after optimization is made as in three dimensions, lattice constant 1.0236nm, model Figure such as Fig. 22 Zr atoms on vertex and sideline are selected in super cell, Y atom is replaced with, selects 2 Zr atoms on other sideline, Nb atom is replaced with, as Fig. 2 establishes the structural model of doped and compounded system；Replaced super cell's structure is subjected to primary structure optimization again, each convergence of structure optimization is not less than for the first time The standard of structure optimization, such as first time optimal setting, super cell or cubic structure after complete relaxation, lattice constant a=b=c= 1.0257nm such as Fig. 2 top view；Super cell's model of foundation is tested, using powder diffraction module, the x-ray powder diffraction of super cell is calculated Data；The super cell and test powder diffraction data that comparing calculation obtains, verify whether to be completely coincident；It is not overlapped if calculating data with experimental data, the position of atom is overlapped the two image data in adjustable structure cell；The energy task computation that next step is carried out using super cell's model of the foundation to match with test, in CASTEP module In, select calculating task for " energy "；Select plane wave cut-off for 380eV；Using 4 × 4 × 4 Monkhorst- The K mesh point of pack is arranged, and spin polarization is added, and selects between the PBE scheme processing valence electron in generalized gradient approximation GGA Exchange correlation interaction；Suitable pseudo potential is chosen to the energy balane of electronic structure, for Y, the transition metal atoms such as Zr, Nb, ultra-soft pseudo potential is calculated As a result because not considering that d electron strong correlation interacts, cause the forbidden bandwidth of band structure relatively low, we select mould conservation pseudo potential It is calculated；The valence electron of O, Y, Zr, Nb element takes 2s22p4,3d104d15s2,3d104d25s2,3d104d35s2 respectively；Calculate electronic band structure such as Fig. 3 of super cell's model；Calculate O, Y, Zr, the electronics partial wave density of states such as Fig. 4 of Nb element；Difference electron density distribution such as Fig. 5 of computation model；Computation model optical absorptivity such as Fig. 6；Computation model optical reflectivity such as Fig. 7；Computation model conductivity such as Fig. 8.
- 3. the composite characteristics of a kind of cubic zirconia doping Y, Nb according to claim 1 study emulation mode, Be characterized in that: in Fig. 1, the fitting that the spectral line that the experimental data and model of importing calculate can be fairly good, the fitting factor is less than 10%, illustrate that the crystal structure for the model and sample that we establish is identical.
- 4. the composite characteristics of a kind of cubic zirconia doping Y, Nb according to claim 1 study emulation mode, It is characterized in that: can be clearly seen that 96 atoms position and symmetry in a model in Fig. 2, space group is P4/MMM.
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| CN110556170A (en) * | 2019-08-05 | 2019-12-10 | 仰恩大学 | method for predicting physical properties of ZrBeO 3 superhard material |
| CN110929409A (en) * | 2019-12-02 | 2020-03-27 | 西北大学 | Simulation method for optical characteristics of cesium tin bromide-molybdenum disulfide composite material |
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| CN112084619A (en) * | 2020-07-10 | 2020-12-15 | 首钢集团有限公司 | Simulation method for researching corrosion resistance of metal matrix doped with alloy elements |
| CN112446127A (en) * | 2019-08-27 | 2021-03-05 | 富士通株式会社 | Computer-readable recording medium recording design program and design method |
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| CN110556170A (en) * | 2019-08-05 | 2019-12-10 | 仰恩大学 | method for predicting physical properties of ZrBeO 3 superhard material |
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| CN112084619A (en) * | 2020-07-10 | 2020-12-15 | 首钢集团有限公司 | Simulation method for researching corrosion resistance of metal matrix doped with alloy elements |
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| CN115273991A (en) * | 2022-08-04 | 2022-11-01 | 中国核动力研究设计院 | Simulation method and system for oxygen diffusion migration behavior and storage medium |
| CN115273991B (en) * | 2022-08-04 | 2024-01-23 | 中国核动力研究设计院 | Simulation method, simulation system and storage medium for oxygen diffusion migration behavior |
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