CN113916866A - Alloy material crystal structure detection method based on Raman spectrum analysis - Google Patents
Alloy material crystal structure detection method based on Raman spectrum analysis Download PDFInfo
- Publication number
- CN113916866A CN113916866A CN202111217686.6A CN202111217686A CN113916866A CN 113916866 A CN113916866 A CN 113916866A CN 202111217686 A CN202111217686 A CN 202111217686A CN 113916866 A CN113916866 A CN 113916866A
- Authority
- CN
- China
- Prior art keywords
- bond
- raman
- frequency shift
- alloy material
- crystal structure
- Prior art date
- Legal status (The legal status is an assumption and is not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the status listed.)
- Pending
Links
- 239000000956 alloy Substances 0.000 title claims abstract description 35
- 239000013078 crystal Substances 0.000 title claims abstract description 29
- 238000001237 Raman spectrum Methods 0.000 title claims abstract description 19
- 238000004458 analytical method Methods 0.000 title claims abstract description 13
- 238000001514 detection method Methods 0.000 title claims abstract description 5
- 238000001069 Raman spectroscopy Methods 0.000 claims abstract description 81
- 229910045601 alloy Inorganic materials 0.000 claims abstract description 7
- 238000000034 method Methods 0.000 claims description 28
- 239000000126 substance Substances 0.000 claims description 12
- 238000002474 experimental method Methods 0.000 claims description 11
- 238000001228 spectrum Methods 0.000 claims description 6
- 230000008602 contraction Effects 0.000 claims description 5
- 230000000694 effects Effects 0.000 claims description 4
- 238000000354 decomposition reaction Methods 0.000 claims description 3
- 238000010586 diagram Methods 0.000 claims description 3
- 238000004364 calculation method Methods 0.000 claims description 2
- 239000000463 material Substances 0.000 abstract description 5
- 238000004445 quantitative analysis Methods 0.000 abstract description 4
- 238000012544 monitoring process Methods 0.000 abstract 1
- 229910008045 Si-Si Inorganic materials 0.000 description 12
- 229910006411 Si—Si Inorganic materials 0.000 description 12
- 229910007541 Zn O Inorganic materials 0.000 description 11
- 239000013590 bulk material Substances 0.000 description 5
- 238000002003 electron diffraction Methods 0.000 description 4
- 238000002441 X-ray diffraction Methods 0.000 description 2
- 230000036982 action potential Effects 0.000 description 2
- 238000005516 engineering process Methods 0.000 description 2
- 230000009286 beneficial effect Effects 0.000 description 1
- 239000002178 crystalline material Substances 0.000 description 1
- 238000009795 derivation Methods 0.000 description 1
- 230000001747 exhibiting effect Effects 0.000 description 1
- 150000002500 ions Chemical class 0.000 description 1
- 239000002159 nanocrystal Substances 0.000 description 1
- 238000010187 selection method Methods 0.000 description 1
- 230000003595 spectral effect Effects 0.000 description 1
- 238000012916 structural analysis Methods 0.000 description 1
- 230000005469 synchrotron radiation Effects 0.000 description 1
- 238000011282 treatment Methods 0.000 description 1
Images
Classifications
-
- G—PHYSICS
- G01—MEASURING; TESTING
- G01N—INVESTIGATING OR ANALYSING MATERIALS BY DETERMINING THEIR CHEMICAL OR PHYSICAL PROPERTIES
- G01N21/00—Investigating or analysing materials by the use of optical means, i.e. using sub-millimetre waves, infrared, visible or ultraviolet light
- G01N21/62—Systems in which the material investigated is excited whereby it emits light or causes a change in wavelength of the incident light
- G01N21/63—Systems in which the material investigated is excited whereby it emits light or causes a change in wavelength of the incident light optically excited
- G01N21/65—Raman scattering
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C10/00—Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C20/00—Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
- G16C20/20—Identification of molecular entities, parts thereof or of chemical compositions
-
- G—PHYSICS
- G16—INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
- G16C—COMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
- G16C60/00—Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Landscapes
- Theoretical Computer Science (AREA)
- Computing Systems (AREA)
- Engineering & Computer Science (AREA)
- Life Sciences & Earth Sciences (AREA)
- Physics & Mathematics (AREA)
- Bioinformatics & Computational Biology (AREA)
- Health & Medical Sciences (AREA)
- Bioinformatics & Cheminformatics (AREA)
- Spectroscopy & Molecular Physics (AREA)
- Chemical & Material Sciences (AREA)
- General Health & Medical Sciences (AREA)
- General Physics & Mathematics (AREA)
- Crystallography & Structural Chemistry (AREA)
- Pathology (AREA)
- Immunology (AREA)
- Biochemistry (AREA)
- Analytical Chemistry (AREA)
- Nuclear Medicine, Radiotherapy & Molecular Imaging (AREA)
- Investigating, Analyzing Materials By Fluorescence Or Luminescence (AREA)
Abstract
The invention discloses an alloy material crystal structure detection method based on Raman spectrum analysis, which starts from the relationship between Raman frequency shift and doping concentration, carries out quantitative analysis on the Raman frequency shift of an alloy material under different doping concentrations according to a bond relaxation theory and a local bond average approximation theory, and establishes the relationship between the doping concentration of the alloy and coordination number, bond length and bond energy. The invention can be used for quantitatively monitoring the crystal structure in the alloy doping material; the obtained crystal structure information can be used for further researching the relation between doping concentration and physical quantities such as stress strain, forbidden bandwidth, thermal expansion coefficient and the like.
Description
Technical Field
The invention belongs to the field of material physics, and particularly relates to a method for detecting a crystal structure of an alloy material based on Raman spectrum analysis.
Background
The current methods for determining crystal structure can be divided into two major categories, direct methods and model methods. The direct method, namely directly obtaining the X-ray intensity from experiments, deducing the phase angle of a structural factor by utilizing a series of mathematical treatments, realizes the direct and automatic determination of the crystal structure, and becomes the current mainstream method for determining the small and medium molecular structures. The model method is that the symmetry, other properties and structural rules of the crystal are utilized to put forward a reasonable model for the structure to be researched, then the diffraction intensity of the crystal is calculated theoretically, the calculated value is compared with the experimental value, and the model is corrected for many times, so that the calculated value and the experimental value are as consistent as possible.
The method for mainly obtaining the structural parameters of the crystal material comprises the following steps: x-ray diffraction, electron diffraction, raman spectroscopy, and the like. When X-rays having a certain wavelength are irradiated onto a crystalline substance, the X-rays are scattered by encountering regularly arranged atoms or ions within the crystal, and the phase of the scattered X-rays is enhanced in some directions, thereby exhibiting a characteristic diffraction phenomenon corresponding to the crystal structure. An X-ray diffractometer (XRD) performs structural analysis using the Bragg equation, i.e. 2dsin θ ═ n λ, where λ is the incident ray wavelength, d is the interplanar spacing, and θ is the diffraction angle. However, the X-ray diffraction technique has a limitation on the size of the crystals to be analyzed, and even if a synchrotron radiation light source is applied, only crystals larger than a micron level can be analyzed, and the structure of the nanocrystals cannot be analyzed. The electron diffraction analysis method is based on the fluctuation of electrons. The incident electrons are elastically scattered by each atom in the sample, and the electrons (beams) elastically scattered by each atom interfere with each other and are uniformly intensified in some directions, i.e., electron diffraction waves (beams) of the sample are formed. However, electron diffraction analysis is a two-dimensional plane projection image of a three-dimensional object, and is not used for three-dimensional lattice study of materials, but is only used for determination of surface lattices. Raman spectroscopy is a scattering spectrum. The raman effect originates from molecular vibrations (and lattice vibrations) and rotations. The empirical relationship between bond distance and raman stretching frequency was demonstrated using diatomic approximation, an exponential least squares fit to correlate the measured raman frequency with the reported crystallographic bond length. But only one or a few of the bond lengths and the physical quantities associated therewith can be determined with large error.
At present, a Raman spectrum unscrambling method adopts a selection method of a pulse amplitude discriminator threshold value, a method of acquiring spectral lines with very different intensities in a segmented manner, a method of processing data in a logarithmic manner and the like to obtain a Raman spectrogram with obvious intensity contrast, and adopts calculation software to theoretically calculate the Raman spectrogram of a sample.
The technology or the method can only determine the crystal structure of a certain type of material, and the application range is narrow; moreover, these techniques or methods are only capable of determining one or a few physical quantities among the structural parameters of the crystalline material; the calculation process is complex, time-consuming and error-prone. The invention carries out spectrum decomposition on the Raman spectrum, and systematically and quantitatively analyzes the lattice structure of the alloy material under different concentrations.
Disclosure of Invention
The invention aims to provide a method for detecting a crystal structure of an alloy material based on Raman spectrum analysis, so as to solve the problems in the background technology.
In order to achieve the purpose, the invention provides the following technical scheme:
a Raman spectrum analysis-based alloy material crystal structure detection method is characterized in that a relationship between doping concentration and coordination number, bond length and bond energy is established by performing spectrum decomposition on a Raman phononic spectrum of an alloy material.
As a further scheme of the invention: establishing the relationship between the doping concentration and the coordination number, the bond length and the bond energy comprises the following steps:
the method comprises the following steps: expanding the Hamilton quantity corresponding to the main vibration mode in the whole phonon vibration system by a Taylor series to obtain a function relation expression delta omega of the vibration frequency shift and key parameters of the simple harmonic vibration systemx(z,dz,EzMu), comparing the third term of the Taylor series with the vibration energy, neglecting the high-order term to obtain,
Step two: detecting the Raman frequency shift of the alloy material under different concentrations through experiments, and calculating bond parameters (coordination number, bond length and bond energy) under the corresponding Raman frequency shift through theory to obtain crystal structure parameters of the alloy material under different concentrations;
measured raman vibration frequency: omegax=ωx(1)+Δωx(x is the doping concentration); (3)
ωx(1) as a reference point vibration frequency, the Raman frequency shift is Δ ωxCombining equations (2) and (3), the Raman frequency shift ωx(z) is related to the effective coordination number (z) as follows,
wherein,
in the formula, ωx(1) For the vibration frequency, omega, of the reference point at different concentrationsx(z) is the corresponding Raman frequency shift under different effective coordination numbers, according to the relation of coordination numbers, bond lengths and bond energies in the bond relaxation theory, as follows,
subscripts z and b represent the values for the effective coordination number and bulk value, respectively, of the nearest neighbor atoms, and the bond contraction coefficient CZRelating only to the effective coordination number, a function of the coordination number, EcohRepresents an atomic bonding energy; m represents a bond property parameter determined by the chemical bond type of the substance;
and calculating coordination numbers, bond lengths and bond energies of the alloy materials under different Raman frequency shifts according to the Raman frequency shifts under different concentrations obtained by experiments and theories, so as to obtain bond parameters of the alloy materials under different concentrations.
As a further scheme of the invention: the method comprises the following steps of carrying out quantitative analysis on the Raman spectrum to obtain alloy crystal structure parameters under different concentrations:
step A: measuring a Raman spectrum doping concentration effect diagram of the alloy material through experiments;
and B: calculating and obtaining coordination numbers under different Raman frequency shifts according to a relational expression of the Raman frequency shifts and the coordination numbers;
and C: and (3) taking a chemical bond Raman characteristic vibration mode as a bridge to obtain coordination numbers, bond lengths and bond energies under different doping concentrations.
Compared with the prior art, the invention has the beneficial effects that: the invention starts from the relation between the Raman frequency shift and the doping concentration, carries out quantitative analysis on the Raman frequency shift of the alloy material under different doping concentrations according to a bond relaxation theory and a local bond average approximate theory, and establishes the relation between the doping concentration of the alloy and the coordination number, the bond length and the bond energy.
Drawings
FIG. 1 is a graph of Sn concentration (x) versus coordination number for Ge1-xSnx doping in accordance with the present invention.
FIG. 2 is a graph of Sn concentration (x) versus bond length for Ge1-xSnx doping in accordance with the present invention.
FIG. 3 is a graph showing the relationship between Sn concentration (x) and Ge-Ge bond energy in Ge1-xSnx doping.
FIG. 4 is a graph of Si-Si bond concentration (x) versus coordination number for Ge1-xSix doping in accordance with the present invention.
FIG. 5 is a graph of Ge-Ge bond concentration (x) versus coordination number for Ge1-xSix doping in accordance with the present invention.
FIG. 6 is a graph of Si-Si bond concentration (x) versus bond length for Ge1-xSix doping in accordance with the present invention.
FIG. 7 is a graph of Ge-Ge bond concentration (x) versus bond length for Ge1-xSix doping in accordance with the present invention.
FIG. 8 is a graph of Si-Si bond concentration (x) versus bond energy for Ge1-xSix doping in accordance with the present invention.
FIG. 9 is a graph of the concentration (x) of Ge-Ge bonds versus bond energy for Ge1-xSix doping in accordance with the present invention.
FIG. 10 is a graph showing the relationship between the Zn-O concentration (x) and the coordination number in Zn1-xMnxO in the present invention.
FIG. 11 is a graph showing the relationship between the Zn1-xMnxO concentration (x) and the bond length in the present invention.
FIG. 12 is a graph showing the relationship between the Zn1-xMnxO concentration (x) and the bond energy in the present invention.
Detailed Description
The technical solutions in the embodiments of the present invention will be clearly and completely described below with reference to the drawings in the embodiments of the present invention, and it is obvious that the described embodiments are only a part of the embodiments of the present invention, and not all of the embodiments. All other embodiments, which can be derived by a person skilled in the art from the embodiments given herein without making any creative effort, shall fall within the protection scope of the present invention.
Example 1
Referring to fig. 1 to 12, in an embodiment of the present invention, a method for detecting a crystal structure of an alloy material based on raman spectroscopy establishes a relationship between the crystal structure of the alloy material and coordination number, bond length, and bond energy through raman frequency shift.
Further improvement is carried out to obtain a functional relation formula between doping concentration, Raman spectrum and bond parameter. And detecting the alloy material under different concentrations through a Raman scattering experiment to obtain corresponding Raman frequency shift. And establishing a functional relation between the Raman frequency shift and the key parameter through a key relaxation theory.
Typically, the measured raman vibration frequency consists of two parts:
ωx=ωx(1)+Δωx (3)
x represents the doping concentration of the alloy material, omegax(1) For diatomic vibration frequencies (i.e., reference point frequencies) at different concentrations, Δ ωxIs the raman shift caused by doping.
Expanding interatomic action potential by using Taylor series to obtain a functional relation expression delta omega of the vibration frequency shift and the key parameter of the simple harmonic vibration systemx(z,dz,Ezμ). Comparing the third term of the Taylor series with the vibration energy, neglecting the high-order term
Reference point frequency shift omegax(1) Effective coordination number and Raman frequency shift ωxThe functional relationship of (z) is as follows,
wherein,
in the formula, ωx(1) For the vibration frequency, omega, of the reference point at different concentrationsx(z) is the experimental value of Raman frequency shift at different concentrations.
In a further improvement, the Raman frequency shift is in a functional relation with the bond length and the bond energy by combining the bond relaxation theory with the equation (1). Effective coordination number (Z) using bulk materialb12) as a known parameter, in combination with the relation of effective coordination number and bond length. The bond relaxation (BOLS) theory is needed to establish the relationship between the doping concentration, the raman shift and the bond length:
subscripts z and b represent the values for the effective coordination number and bulk value, respectively, of the nearest neighbor atom. Coefficient of bond shrinkage CZIs a function of the effective coordination number only. EcohRepresents an atomic bonding energy; m represents a bond property parameter determined by the chemical bond type of the substance.
Carrying out quantitative analysis on the Raman spectrum to obtain alloy crystal structure parameters under different concentrations, and specifically comprising the following steps:
firstly, measuring a Raman spectrum doping concentration effect diagram of an alloy material through an experiment;
step two, according to a relation between the Raman frequency shift and the coordination number:
ω (1) + (ω (b) - ω (1)) × ((2 × (1+ exp ((12-z)/(8 × z))) (1)) × (1- (z-12)/12)) ═ ω (x), and effective coordination numbers at different raman shifts were calculated. And the doping concentration and the coordination number under the same Raman frequency shift are mutually corresponding; and calculating and obtaining the bond length and the bond energy under different concentrations according to the relationship between the bond relaxation theory and the coordination number.
And step three, taking the chemical bond Raman characteristic vibration mode as a bridge to obtain coordination numbers, bond lengths and bond energies under different doping concentrations.
The formula derivation process of the invention is as follows:
1. effective coordination number versus bond parameter
Key to bond relaxation theory (BOLS): the bond length (d) of the chemical bond of the low coordinating atom (z) will shrink spontaneously to be shorter and the bond energy will be stronger. The mathematical expression is as follows:
subscripts z and b represent the nearest neighbor effective coordination number and bulk number, respectively. Coefficient of bond shrinkage CZIs a function of the effective coordination number only. EcohRepresents an atomic bonding energy; m represents a chemical bond of a substanceBond property parameter of type determination.
2. Relationship between Raman spectrum and key parameter
And expanding the Hamilton quantity corresponding to the main vibration mode in the whole phonon vibration system by Fourier multiple series. Typically, the measured raman vibration frequency is:
ωx=ωx(1)+Δωx(x is doping concentration) (3)
Omega (1) is the vibration frequency of the reference point, and the Raman frequency shift is delta omegax。
Under the condition of considering effective coordination number z, the interatomic action potential is expanded by using Taylor series, and then the functional relation between the vibration frequency shift and the bond parameter of the simple harmonic vibration system can be obtainedx(z,dz,Ezμ). Comparing the third term of the Taylor series with the vibration energy, neglecting the high-order term to obtain,
Since no chemisorption occurs, the reduced mass μm1m2/(m1+m2) Remains unchanged and is constant.
Combining equations (2) and (6), and using the bulk material effective coordination number Zb as a known parameter, one can obtain the relative Raman shifts of all Raman vibration modes, the reference point shift ωx(1) Effective coordination number and frequency shift ωx(z) the relationship between (a) and (z),
wherein
In the formula of omegax(1) For the vibration frequency, omega, of the reference point at different concentrationsx(z) is the corresponding experimental value of Raman frequency shift under different effective coordination numbers.
First, measuring Ge under different doping concentrations through experiments1-xSnxA Raman frequency shift, wherein when x is 0, the Raman frequency shift and the bond length of the Ge-Ge bond are respectively; db=2.436nm,ω=302cm-1And when x is 0.1, the Ge-Ge bond raman shifts to ω0.1=293.97cm-1Bond length of d0.12.449 nm. The optimal value m of the bond property parameter of the Ge-Ge bond is 6. The effective coordination number of the bulk material is set to 12.
Second, calculating Ge under different doping concentrations1-xSnxAnd key parameters corresponding to the Raman frequency shift.
When the concentration x becomes 0.1 according to the formula (6),
Ci(z)=2/{1+exp[(12-z)/8z]}=d0.1/db=2.449/2.346=1.00534
effective coordination number: z is a radical of0.113.1211. According to the formula (2), the following results are obtained,
then, ωx(z)=232.1071+(302-232.1071)Ax(z,zb)(cm-1)
And calculating to obtain Ge-Ge bond parameters (coordination number, bond length and bond energy) corresponding to the Raman characteristic modes at different concentrations.
And thirdly, drawing a relation graph of coordination number, bond length and bond energy of the Ge-Ge bond under Sn doping concentration by taking the Raman characteristic model of the Ge-Ge bond as a bridge, as shown in figures 1 to 3.
Method 2
First, test Ge1-xSixAnd (3) carrying out Raman frequency shift on the alloy, and obtaining the Raman frequency shift, the effective coordination number and the bond contraction coefficient when the Si concentration is 0, 0.59 and 1.
When x is 0, the Raman frequency shift, the effective coordination number and the bond contraction coefficient of the Si-Si bond are respectively; omegaSi-Si=528.6cm-1,CNSi-Si=12,Ci(Si-Si)=1。
When x is 1, the Raman frequency shift, the effective coordination number and the bond contraction coefficient of the Ge-Ge bond are respectively; omegaGe-Ge=307.1cm-1,CNGe-Ge=12,Ci(Ge-Ge)=1。
When x is 0.59, the Si — Si bond raman shifts to ωSi-Si(0.59)=501.8cm-1Effective coordination number of CNSi-Si(0.59) ═ 7.277526, bond shrinkage factor Ci(Si-Si,0.59) ═ 0.95947; raman frequency shift of Ge-Ge bond to omegaGe-Ge(0.59)=294.7cm-1Effective coordination number of CNGe-Ge(0.59) ═ 4.97344, bond shrinkage factor Ci(Ge-Ge,0.59) ═ 0.91193. The most preferable value of the bond property parameter of the Si — Si bond is m 4.8, and the most preferable value of the bond property parameter of the Ge — Ge bond is m 6. The effective coordination number of the bulk material is set to 12.
And step two, taking the experimental data of the step one as an input parameter, and substituting the input parameter into equation (2) to obtain:
by substituting the obtained ASi-Si and AGe-Ge values into equation (4), the raman reference shifts for the Si-Si and Ge-Ge bonds can be calculated:
the relation of effective coordination numbers corresponding to different Raman frequency shifts is as follows:
and calculating bond parameters (coordination number, bond length and bond energy) of the Ge-Ge bond and the Si-Si bond corresponding to the Raman characteristic modes under different concentrations.
And thirdly, drawing a relation graph of coordination numbers, bond lengths and bond energies of the Ge-Ge bond and the Si-Si bond under the Si doping concentration by taking the Raman characteristic model of the Ge-Ge bond and the Si-Si bond as a bridge, as shown in figures 4 to 9.
Method 3
First, measuring Zn under different doping concentrations through experiments1-xMnxO raman shift, wherein when x is 0, the average bond length d of Zn — O bond is 0.194nm, raman shift ω is 437cm-1, and effective coordination number CN is 12; when x is 0.09, the average bond length of the Zn — O bond is d (0.09) 0.1973nm, and the raman shift is ω (0.09) 425cm-1And the coordination number is CN (0.09) ═ 16.4841. The optimum value m of the bond property parameter of the Zn-O bond is 2.4. The effective coordination number of the bulk material is set to 12.
Second, calculating Zn under different doping concentrations1-xMnxAnd O key parameters corresponding to the Raman frequency shift.
When the concentration of 0.09 is obtained according to the formula (2),
by substituting the obtained AZn-O value into equation (4), the Raman reference shift of the Zn-O bond can be calculated:
wherein,
ωZn-O(z)=ωZn-O(1)+[ω(zb)-ωZn-O(1)]AZn-O(z,zb)
=406.735+(437-406.735)×AZn-O(z,zb)(cm-1)
and calculating Zn-O bond parameters (coordination number, bond length and bond energy) corresponding to the Raman characteristic modes at different concentrations.
And thirdly, drawing a relation graph of coordination number, bond length and bond energy of the Zn-O bond under the Mn doping concentration by taking the Raman characteristic model of the Zn-O bond as a bridge, as shown in the figures 5 to 12.
It will be evident to those skilled in the art that the invention is not limited to the details of the foregoing illustrative embodiments, and that the present invention may be embodied in other specific forms without departing from the spirit or essential attributes thereof.
Claims (3)
1. A method for detecting a crystal structure of an alloy material based on Raman spectrum analysis is characterized in that the relationship between doping concentration and coordination number, bond length and bond energy is established by performing spectrum decomposition on a Raman phonon spectrum of the alloy material.
2. The method for detecting the crystal structure of the alloy material based on the Raman spectrum analysis according to claim 1, wherein the establishing of the relation between the doping concentration and the coordination number, the bond length and the bond energy comprises the following steps:
the method comprises the following steps: expanding the Hamilton quantity corresponding to the main vibration mode in the whole phonon vibration system by a Taylor series to obtain a function relation expression delta omega of the vibration frequency shift and key parameters of the simple harmonic vibration systemx(z,dz,EzMu), comparing the third term of the Taylor series with the vibration energy, neglecting the high-order term to obtain,
Step two: detecting the Raman frequency shift of the alloy material under different concentrations through experiments, and calculating bond parameters (coordination number, bond length and bond energy) under the corresponding Raman frequency shift through theory to obtain crystal structure parameters of the alloy material under different concentrations;
measured raman vibration frequency: omegax=ωx(1)+Δωx(x is the doping concentration); (3)
ωx(1) as a reference point vibration frequency, the Raman frequency shift is Δ ωxCombining equations (2) and (3), the Raman frequency shift ωx(z) is related to the effective coordination number (z) as follows,
wherein,
in the formula, ωx(1) For the vibration frequency, omega, of the reference point at different concentrationsx(z) is the corresponding Raman frequency shift under different effective coordination numbers, according to the relation of coordination numbers, bond lengths and bond energies in the bond relaxation theory, as follows,
subscripts z and b represent the values for the effective coordination number and bulk value, respectively, of the nearest neighbor atoms, and the bond contraction coefficient CZRelating only to the effective coordination number, a function of the coordination number, EcohRepresents an atomic bonding energy; m generationThe table is a bond property parameter determined by the chemical bond type of the substance;
according to the Raman frequency shift obtained by experiments under different concentrations and the coordination numbers, bond lengths and bond energies obtained by theoretical calculation under different Raman frequency shifts, the key parameters of the alloy material under different concentrations can be obtained by taking the Raman frequency shift as a bridge according to the characteristics of the Raman frequency shift (the same Raman frequency shift corresponds to the same crystal structure).
3. The alloy material crystal structure detection method based on Raman spectrum analysis according to claim 2, wherein the Raman spectrum is quantitatively analyzed to obtain alloy crystal structure parameters at different concentrations, and the specific steps are as follows:
step A: measuring a Raman spectrum doping concentration effect diagram of the alloy material through experiments;
and B: calculating and obtaining coordination numbers under different Raman frequency shifts according to a relational expression of the Raman frequency shifts and the coordination numbers; calculating and obtaining bond length and bond energy under different concentrations according to the relationship between the bond relaxation theory and the coordination number;
and C: and (3) taking a chemical bond Raman characteristic vibration mode as a bridge to obtain coordination numbers, bond lengths and bond energies under different doping concentrations.
Priority Applications (1)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
CN202111217686.6A CN113916866A (en) | 2021-10-19 | 2021-10-19 | Alloy material crystal structure detection method based on Raman spectrum analysis |
Applications Claiming Priority (1)
Application Number | Priority Date | Filing Date | Title |
---|---|---|---|
CN202111217686.6A CN113916866A (en) | 2021-10-19 | 2021-10-19 | Alloy material crystal structure detection method based on Raman spectrum analysis |
Publications (1)
Publication Number | Publication Date |
---|---|
CN113916866A true CN113916866A (en) | 2022-01-11 |
Family
ID=79241580
Family Applications (1)
Application Number | Title | Priority Date | Filing Date |
---|---|---|---|
CN202111217686.6A Pending CN113916866A (en) | 2021-10-19 | 2021-10-19 | Alloy material crystal structure detection method based on Raman spectrum analysis |
Country Status (1)
Country | Link |
---|---|
CN (1) | CN113916866A (en) |
Citations (5)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
US20030081205A1 (en) * | 2001-09-19 | 2003-05-01 | Deutsches Zentrum Fuer Luft-Und Raumfahrt E.V. | Method of analyzing silicon-germanium alloys and apparatus for manufacturing semiconductor layer structures with silicon-germanium alloy layers |
JP2004309394A (en) * | 2003-04-09 | 2004-11-04 | Nippon Telegr & Teleph Corp <Ntt> | Evaluation method for raman gain characteristics of optical fiber, estimation method for raman gain characteristics spectrum thereof, and evaluation device for raman gain characteristics |
CN1837790A (en) * | 2006-04-26 | 2006-09-27 | 东北电力大学 | Method for analyzing crystal structure of lanthanum rare earth cobalt oxide by Raman scattering |
CN106908170A (en) * | 2017-03-14 | 2017-06-30 | 吉首大学 | A kind of Raman frequency shift temp measuring method and system |
CN109212035A (en) * | 2018-11-06 | 2019-01-15 | 湘潭大学 | Chemical bond physical parameter measurement method under a kind of outer field action based on Spectrum Analysis |
-
2021
- 2021-10-19 CN CN202111217686.6A patent/CN113916866A/en active Pending
Patent Citations (5)
Publication number | Priority date | Publication date | Assignee | Title |
---|---|---|---|---|
US20030081205A1 (en) * | 2001-09-19 | 2003-05-01 | Deutsches Zentrum Fuer Luft-Und Raumfahrt E.V. | Method of analyzing silicon-germanium alloys and apparatus for manufacturing semiconductor layer structures with silicon-germanium alloy layers |
JP2004309394A (en) * | 2003-04-09 | 2004-11-04 | Nippon Telegr & Teleph Corp <Ntt> | Evaluation method for raman gain characteristics of optical fiber, estimation method for raman gain characteristics spectrum thereof, and evaluation device for raman gain characteristics |
CN1837790A (en) * | 2006-04-26 | 2006-09-27 | 东北电力大学 | Method for analyzing crystal structure of lanthanum rare earth cobalt oxide by Raman scattering |
CN106908170A (en) * | 2017-03-14 | 2017-06-30 | 吉首大学 | A kind of Raman frequency shift temp measuring method and system |
CN109212035A (en) * | 2018-11-06 | 2019-01-15 | 湘潭大学 | Chemical bond physical parameter measurement method under a kind of outer field action based on Spectrum Analysis |
Non-Patent Citations (3)
Title |
---|
付丙磊等: "拉曼光谱在第三代半导体材料测试领域的应用", 《电子工业专用设备测试与测量》, no. 271, pages 43 - 45 * |
杨学弦等: "合金半导体材料拉曼计量谱学研究", 《第九届计算纳米科学与新能源材料国际研讨会论文摘要集》, pages 107 * |
杨学弦等: "小尺寸Ⅳ族材料拉曼谱与晶体结构的研究", 《发光学报》, vol. 38, no. 9, pages 1192 - 1196 * |
Similar Documents
Publication | Publication Date | Title |
---|---|---|
Lannin et al. | Second-order Raman scattering in the group-V b semimetals: Bi, Sb, and As | |
Zhang et al. | Surface Brillouin scattering study of the surface excitations in amorphous silicon layers produced by ion bombardment | |
Lengers et al. | Theory of the absorption line shape in monolayers of transition metal dichalcogenides | |
Dudarev et al. | Theory of electron backscattering from crystals | |
Baima et al. | Raman spectroscopic features of the neutral vacancy in diamond from ab initio quantum-mechanical calculations | |
Steigerwald et al. | Determination of optical damage cross-sections and volumes surrounding ion bombardment tracks in GaAs using coherent acoustic phonon spectroscopy | |
Levi et al. | Raman study of the effects of annealing on folded LA and confined LO phonons in GaAs-AlAs superlattices | |
Chipman | X‐Ray Study of the Local Atomic Arrangement in Partially Ordered Cu3Au | |
Ramkumar et al. | Raman-scattering probe of anharmonic effects due to temperature and compositional disorder in III-V binary and ternary alloy semiconductors | |
Li et al. | Microstructure-based model of nonlinear ultrasonic response in materials with distributed defects | |
Kumar et al. | Quantum Confinement Effect in a Nanoscale Mo/Si Multilayer Structure | |
de la Garza et al. | The surface structure of Mo (110) determined by LEED | |
CN114972185A (en) | Powder X-ray diffraction pattern expectation maximization algorithm full-spectrum line fitting method based on statistical modeling | |
CN113916866A (en) | Alloy material crystal structure detection method based on Raman spectrum analysis | |
Kara et al. | High-frequency phonon modes on stepped and kinked Cu surfaces: Experiments and theory | |
Thabethe et al. | The effects of 167 MeV Xe26+ swift heavy ions irradiation on chemical vapour deposited silicon carbide | |
Kravets et al. | Raman scattering of light in silicon nanostructures: First-and second-order spectra | |
Tømterud et al. | Observation of the Boson Peak in a 2D Material | |
Nara et al. | Pseudopotential approach to anisotropies of Compton-profiles of Si and Ge | |
Cohen et al. | Stimulated Brillouin backscattering and ion acoustic wave secondary instability | |
Heuser | Small-angle neutron scattering study of dislocations in deformed single-crystal copper | |
Vinogradov et al. | Raman scattering and optical normal vibrations of the Zn 1− x Cd x Se crystal lattice | |
Bowen et al. | Grazing incidence X-ray characterization of materials | |
Kotane et al. | Surface Brillouin scattering measurement of the elastic constants of single crystal InAs0. 91Sb0. 09 | |
Gurevich et al. | Quantum theory of acoustic and electromagnetic nonresonant absorption in glasses |
Legal Events
Date | Code | Title | Description |
---|---|---|---|
PB01 | Publication | ||
PB01 | Publication | ||
SE01 | Entry into force of request for substantive examination | ||
SE01 | Entry into force of request for substantive examination |