CN112945995B - Analysis method for optical crystal ultra-precision machining subsurface damage defect - Google Patents
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Abstract
The invention discloses an analysis method for ultra-precisely machining subsurface damage defects of an optical crystal, which relates to the technical field of optical crystal detection. The invention can set the types and the numbers of the defects at will in the XRD simulation diffraction process, and can also set the spaces and the numbers of various defects at will, thereby analyzing the structural characteristics of the optical crystal processing subsurface damage defects with complex coupling characteristics. The method can be used for analyzing the defect types of the subsurface of the optical crystal after the actual processing in a targeted and accurate manner. In the XRD simulation diffraction process, the dynamic evolution process of the defects can be researched by analyzing diffraction information of a plurality of groups of XRD simulation diffraction spectrums of the defect system within a period of diffraction time.
Description
Technical Field
The invention relates to the technical field of optical crystal detection, in particular to an analysis method for ultra-precisely machining subsurface damage defects of an optical crystal.
Background
The optical crystal has the characteristics of frequency multiplication effect, photoelectric effect, piezoelectric effect, easiness in realizing phase matching, wider light transmission wave band, excellent optical uniformity and the like, and plays an important role in the technical field of advanced science such as information communication, aerospace, weaponry and the like. Optical crystals are required to maintain extremely high surface shape accuracy in application fields and to be processed with high surface integrity. However, the optical crystal inevitably forms surface/subsurface damage of different degrees after precision/ultra-precision machining, which seriously affects the service performance and service life of the optical crystal device. Nondestructive testing and evaluation of subsurface damage formed in ultra-precision machining of optical crystals are difficulties and hot spots in the current ultra-precision machining field of optical devices. A method for comprehensively detecting and evaluating different subsurface damage forms (such as dislocation, high-voltage phase transition, lattice torsion, compression/stretching deformation, amorphous and the like) of an optical crystal after ultra-precise machining by utilizing a mode of coplanar grazing incidence X-ray diffraction (GIXD) of an X-ray diffraction technology (XRD) is proposed, and the type of defects existing on the subsurface of a sample is analyzed by analyzing a diffraction spectrum rocking curve of the sample. However, in the actual sample detection process, the obtained diffraction spectrum of the sample often contains information of the coupling defect types, and because the relationship between different defect types and the diffraction spectrum change characteristic rule is not clear, it is difficult to accurately analyze the specific defect types from the coupling defects. In addition, it is difficult to actually process the optical crystal and generate only a specific defect type in the subsurface structure, and then detect the defect type to obtain the relationship between the specific defect type and the diffraction spectrum variation characteristic rule. How to establish the relation between a certain defect type of the subsurface of an optical crystal after ultra-precise machining and the characteristic rule of diffraction spectrum change is a main problem faced in the field at present.
Disclosure of Invention
The purpose of the invention is that: aiming at the problem that the specific defect type can not be accurately analyzed from the coupling defect in the prior art, the analysis method for the subsurface damage defect of the ultra-precision machining of the optical crystal is provided.
The technical scheme adopted by the invention for solving the technical problems is as follows:
an analysis method for the damage defect of the ultra-precision machining subsurface of an optical crystal comprises the following steps:
step one: constructing an optical crystal ideal system with definite bit direction, then introducing random type defects into the optical crystal ideal system, and constructing an optical crystal defect system with definite defect type and bit direction characteristics;
step two: relaxation is carried out on the ideal optical crystal system and the defect optical crystal system in the first step;
step three: performing XRD diffraction simulation on the ideal optical crystal system and the defect optical crystal system after relaxation in the second step;
step four: collecting diffraction information after XRD diffraction simulation of the optical crystal ideal system and the optical crystal defect system in the third step, and fitting an XRD simulation diffraction spectrum rocking curve according to the collected diffraction information;
step five: obtaining a change characteristic rule of the XRD simulation diffraction spectrum according to the XRD simulation diffraction spectrum rocking curve;
step six: introducing defects of different types into an ideal system on the basis of the first step, and repeating the second step, the third step, the fourth step and the fifth step to obtain the change characteristic rule of XRD simulation diffraction spectrum of the defect system of different types;
step seven: and D, corresponding the change characteristic rule of the XRD simulation diffraction spectrum in the step six to defects of different types, establishing a mutual mapping relation, and completing analysis of the damage defects of the ultra-precision machining subsurface of the optical crystal by utilizing the mutual mapping relation.
Further, the specific steps of introducing the random type defects into the ideal system of the optical crystal in the first step are as follows:
the atoms are copied, shifted or deleted within the designated region of the hierarchy.
Further, the parameters of the XRD diffractometry simulation include: diffraction angle range 2 theta, diffraction duration, and diffraction angle index value.
Further, the diffraction angle range 2 theta is 0-360 DEG
Further, the diffraction duration is 2000 steps to 100000 steps.
Further, the diffraction angle division value is 0.1-1 °.
Further, the change characteristic rule of the XRD simulated diffraction spectrum in the fifth step is as follows:
in the diffraction angle range of different crystal planes, when the diffraction intensity variation of different crystal planes shows that the deformation trend of the XRD simulation diffraction spectrum line of the optical crystal defect system is consistent with that of the optical crystal ideal system, the diffraction peak position of the crystal planes does not move, the diffraction intensity variation of the XRD simulation diffraction spectrum line of the defect system is determined,
when the diffraction intensity changes of different crystal faces are shown as inconsistent deformation trend of XRD simulation diffraction lines of an optical crystal defect system and an optical crystal ideal system, the diffraction peak position of the crystal faces is moved, the diffraction peak position changes of the XRD simulation diffraction lines of the defect system, and the changed diffraction peak of the crystal faces is a drift peak.
Further, in the step seven, the specific steps of corresponding the change characteristic rule of the XRD simulated diffraction spectrum in the step six to the defects of different types are as follows:
when the XRD simulation diffraction spectrum shows a drift peak phenomenon which is approximately symmetrically distributed near the diffraction angle 2 theta of the crystal face, the crystal face is determined to be a microcrack defect type containing the crystal face in the system;
when XRD simulation diffraction spectrum simultaneously appears a plurality of drifting peaks which are distributed randomly near the crystal face diffraction angle 2 theta, the dislocation defect type is considered to be contained in the system.
Further, the seventh step further includes a step of analyzing a dynamic evolution process of the optical crystal defect, specifically:
and (3) on the basis of corresponding the change characteristic rule of the XRD simulation diffraction spectrum in the step (six) to defects of different types, increasing XRD simulation diffraction duration of an optical crystal defect system to obtain a plurality of groups of XRD simulation diffraction spectrums within a period of time, and obtaining dynamic evolution processes of the defects of different types by analyzing diffraction information of different crystal faces in the plurality of groups of XRD simulation diffraction spectrums.
The beneficial effects of the invention are as follows:
1. the invention can establish a mapping relation between a certain single defect type and a diffraction spectrum rocking curve change characteristic rule by XRD simulation diffraction technology, thereby solving the problem that various defects are mutually coupled in the actual processing process and a certain defect characteristic cannot be analyzed independently.
2. The invention can set the types and the numbers of the defects at will in the XRD simulation diffraction process, and can also set the spaces and the numbers of various defects at will, thereby analyzing the structural characteristics of the optical crystal processing subsurface damage defects with complex coupling characteristics. The method can be used for analyzing the defect types of the subsurface of the optical crystal after the actual processing in a targeted and accurate manner.
3. In the XRD simulation diffraction process, the dynamic evolution process of the defects can be researched by analyzing diffraction information of a plurality of groups of XRD simulation diffraction spectrums of the defect system within a period of diffraction time.
Drawings
FIG. 1 is a schematic diagram 1 of modeling a microcrack system of an optical crystal (1 1 1);
FIG. 2 is a schematic diagram 2 of modeling a microcrack system of an optical crystal (1 1 1);
FIG. 3 is a schematic diagram showing XRD simulated diffraction results of an ideal optical crystal system and a microcrack defect system (1) as a whole;
FIG. 4 is a schematic diagram 1 showing XRD simulated diffraction results of an ideal optical crystal system and a part of a microcrack defect system (1 1) and (1 1);
FIG. 5 is a schematic diagram of XRD simulated diffraction results of an ideal optical crystal system and a part of a microcrack defect system (1) and (1 1) 2;
FIG. 6 is a schematic diagram of XRD simulated diffraction results of an ideal optical crystal system and a part of a microcrack defect system (1) 1;
FIG. 7 is a schematic diagram of XRD simulated diffraction results of an ideal optical crystal system and a part of a microcrack defect system (1) 1;
FIG. 8 is a schematic diagram 1 of XRD simulated diffraction results of a portion of an ideal optical crystal system and a <1-1 0> { 11 } edge dislocation defect system;
FIG. 9 is a schematic diagram of XRD simulated diffraction results of a portion of an ideal optical crystal system and a <1-1 0> { 11 } edge dislocation defect system 2;
FIG. 10 is a schematic representation of XRD simulated diffraction results for a portion of an ideal optical crystal system and a <1-1 0> { 11 } edge dislocation defect system 3;
FIG. 11 is a schematic diagram of XRD simulated diffraction results for a portion of an ideal optical crystal system and a <1-1 0> { 11 } edge dislocation defect system 4;
fig. 12 is a schematic diagram showing the movement of <1-1 0> { 11 } edge dislocation defects in the system.
Detailed Description
It should be noted in particular that, without conflict, the various embodiments disclosed herein may be combined with each other.
The first embodiment is as follows: referring to FIG. 1, a method for analyzing damage defects on a subsurface of an optical crystal in accordance with the present embodiment comprises
Step one: and constructing an ideal system of the related optical crystal by utilizing crystal modeling software, introducing a certain type of defect on the basis, and constructing an optical crystal defect system with definite defect type and bit direction.
Step two: and (3) importing the modeling results of the two systems in the first step into molecular dynamics simulation software, and carrying out a relaxation process to minimize and stabilize the potential energy of the system in a range.
Step three: and (3) carrying out XRD diffraction simulation on the two systems relaxed in the second step by using molecular dynamics simulation software.
Step four: and (3) collecting and recording diffraction information of the two systems in the third step by using molecular dynamics simulation software, and fitting an XRD simulation diffraction spectrum rocking curve.
Step five: and (3) analyzing the change characteristic rule of the XRD simulation diffraction spectrum of the defect system in the fourth step near the diffraction angle 2 theta of each crystal face of the related optical crystal.
Step six: on the basis of the first step, different types of defects are introduced into the ideal system. Repeating the second, third, fourth and fifth steps to obtain XRD simulation diffraction spectrum rocking curves of different types of defect systems.
Step seven: and D, corresponding the change characteristic rule of the XRD simulation diffraction spectrum in the step six to defects of different types, and establishing a mutual mapping relation. The diffraction spectrum characteristics of different defects are different, and different defect types can be resolved by extracting the diffraction spectrum characteristics of a certain defect.
The first step comprises the steps of constructing an ideal system and a defect system of the related optical crystal, and specifically comprises the following steps:
firstly, building an ideal system model of the related optical crystal, and then introducing a defect at a certain position in the ideal system, so that the defect has a definite position relation compared with the system.
Further description will be given with reference to fig. 1. Fig. 1 and 2 are schematic diagrams of modeling a microcrack system of an optical crystal (1 1) 1. First an ideal system of related optical crystals of 8 x 8 unit cells was constructed, the unit cell orientations are respectively<-1 1 0>、<1 1 -2>、<1 1 1>. Then introducing microcracks parallel to the (1) and the (1) into the system, and then<-1 1 0>Unit cell 2 to 6,<1 1 -2>Unit cell 2 to 3,<1 1 -2>4 th to 5 th unit cells,<1 1 1>Atoms deleted in the 4 th to 5 th unit cell regions. Crack in<-1 1 0>、<1 1 -2>、<1 1 1>Respectively of length ofIn the defect system modeling process, the defect type, depth and degree can be controlled manually.
The third step comprises a method for selecting XRD diffraction simulation parameters, which comprises the following steps:
the parameters selected in the XRD diffraction simulation process comprise a diffraction angle range 2 theta, a diffraction duration and a diffraction angle dividing value.
Wherein the diffraction angle range 2 theta is determined according to a standard pdf card of the relevant optical crystal;
the diffraction angle dividing value refers to the dividing value of the horizontal diffraction angle 2 theta in the XRD simulation diffraction spectrum rocking curve, namely, the diffraction intensity of the XRD simulation diffraction spectrum rocking curve is recorded according to the selected diffraction angle dividing value in the simulation process, and then the XRD simulation diffraction spectrum rocking curve with different fine degrees is obtained. When the graduation value is smaller, the curve is denser, can be used for locally analyzing the change rule of the specific crystal face of the optical crystal defect system, and when the graduation value is larger, the curve is thinner, and can be used for integrally analyzing the approximate change trend of each crystal face of the optical crystal defect system. The index value of the diffraction angle 2 theta is selected in the following range: 0.1-1 DEG;
the diffraction duration refers to the total duration of the simulation process, and the diffraction duration=number of diffraction steps. The time step is a time unit in the simulation process, and has corresponding default time steps for different types of crystal structures, and can be manually specified. The simulation process is to dynamically simulate the simulation process by calculating the atomic coordinates in the system by taking each time step as a time unit. The static correlation of different defect types and XRD simulation diffraction spectrum change characteristic rules is researched, and the diffraction duration can be selected to be shorter; the change characteristic rule of XRD simulation diffraction spectrum in the defect dynamic evolution process is researched, the diffraction duration can be longer, and the diffraction duration is selected in the following range: 2000 steps to 100000 steps.
The diffraction angle range is selected to be 20-90 degrees according to the standard pdf card of a certain optical crystal.
Further description will be made with reference to fig. 3. FIG. 3 shows XRD simulated diffraction results for an ideal optical crystal system and the microcrack defect system (1) as a whole. From the change characteristic rule of the diffraction spectrum of the defect system of the whole analysis, the diffraction angle dividing value can be selected to be larger, and the diffraction angle dividing value is selected to be 0.4 degrees.
Further description will be given with reference to fig. 4, 5, 6 and 7. FIGS. 4, 5, 6 and 7 show XRD simulated diffraction results of a portion of an ideal optical crystal system and a microcrack defect system of (1 1) 1. From the change characteristic rule of the diffraction spectrum of the local analysis defect system, the diffraction angle dividing value can be selected to be smaller, and the diffraction angle dividing value is selected to be 0.2 degrees.
The static correlation of different defect types and XRD simulation diffraction spectrum change characteristic rules is studied in the figures 3, 4, 5, 6 and 7, the diffraction duration can be selected to be shorter, and the diffraction duration is selected to be 3000 steps.
The fifth step comprises a method for identifying the characteristic law of XRD simulation diffraction spectrum change of a defect system compared with an ideal system, and the method specifically comprises the following steps:
in the diffraction angle range of different crystal planes, when the diffraction intensity change of the different crystal planes is shown as the deformation trend of the XRD simulation diffraction spectrum of the defect system is consistent with that of the ideal system, the diffraction peak position of the crystal planes is not moved, and the diffraction intensity change of the XRD simulation diffraction spectrum of the defect system is determined; when the diffraction intensity changes of different crystal planes are shown as inconsistent deformation trend of the XRD simulation diffraction spectrum line of the defect system and ideal system, the diffraction peak position of the crystal planes is moved, the diffraction peak position changes of the XRD simulation diffraction spectrum of the defect system are determined, and the diffraction peak of the crystal planes which are related to the changes is called as a drift peak.
Further description will be made with reference to fig. 8, 9, 10 and 11. FIGS. 8, 9, 10 and 11 are XRD simulated diffraction results of a portion of an ideal optical crystal system and a system of < -1 1 > 0> { 11 } edge dislocation defects. Comparing the two systems, it can be found that the diffraction intensity of certain crystal faces of the defect system is changed while the diffraction peak positions are not changed, such as (1 1 1), (2 2 0), (3 1) and the like; some crystal planes change in diffraction peak position around their diffraction angles, resulting in "drift peaks", such as new "drift peaks" at the vertical lines in fig. 8, 9, 10 and 11.
Other steps and parameters are the same as in one to three embodiments.
The seventh step includes a method for associating XRD simulation diffraction spectrum variation characteristic rules with different types of defects, specifically:
different types of defects cause different degrees of system lattice distortion, so that different change characteristic rules appear in XRD simulation diffraction lines. When XRD simulation diffraction spectrum appears a drift peak phenomenon which is approximately symmetrically distributed near a certain crystal face diffraction angle 2 theta, the defect type of microcrack containing the crystal face in the system is determined. When XRD simulation diffraction spectrum simultaneously shows a phenomenon of 'drift peak' which is randomly distributed near a plurality of crystal face diffraction angles 2 theta, the system is determined to contain dislocation defect types.
Further description will be given with reference to fig. 4, 5, 6 and 7. The microcrack defect (1 1) introduced in the simulation process is parallel to the surface of the system, and the space between the systems (1) 1 is changed in the XRD simulation diffraction process. According to the Bragg equation, the partial diffraction angle of (1 1 1) will vary, thus forming a "drift peak" distributed approximately symmetrically around the vicinity of the diffraction angle of (1 1 1) without significant variation around the remaining crystal planes. Microcracks distributed along the vicinity of a certain crystal plane diffraction angle have a correlation with the phenomenon of "drift peaks" symmetrically distributed around the crystal plane in the XRD simulated diffraction spectrum.
It can be further described according to fig. 8, 9, 10 and 11 that the defect of the < -1 1 > 0> { 1} edge dislocation introduced in the simulation process has a definite orientation relative to the system, and in the XRD simulation diffraction process, the dislocation motion causes the change of the spacing and orientation of a plurality of crystal faces, so that a special diffraction rule is formed, and a new 'drift peak' of multimodal distribution appears near the diffraction angles of different crystal faces of the whole diffraction spectrum. Dislocation defects with definite bit orientation are associated with the phenomenon of "drift peaks" of multimodal distribution near the polycrystalline surface during XRD diffraction simulation.
Step seven also includes a method of analyzing the dynamic evolution process of the optical crystal defect. The method comprises the following steps:
and step seven, on the basis of associating the XRD simulation diffraction spectrum change characteristic rule with defects of different types, increasing XRD simulation diffraction duration of a defect system to obtain a plurality of groups of XRD simulation diffraction spectrums within a period of time. And (3) researching the dynamic evolution process of different types of defects by analyzing diffraction information of different crystal faces in a plurality of groups of XRD simulation diffraction spectrums.
Further description will be made with reference to fig. 12. FIG. 12 is a schematic diagram of the movement of the < -1 1 > 0> { 11 }, <1 1-2> { 11 } edge dislocation defects within the system. In the dislocation movement process, part of crystal faces preferentially move due to the fact that the dislocation movement process is blocked, some crystal faces twist, and the crystal band axes of the crystal faces are changed before and after the twisting, as shown in a crystal face 1 in the figure; some crystal faces are tilted, and the crystal band axes of the crystal faces are unchanged before and after tilting, as shown in a crystal face 2 in the figure. The result of the crystal plane movement causes the change of part of the crystal plane spacing and the bit direction, and the phenomenon of 'drifting peak' of multimodal distribution near different crystal plane diffraction angles appears. As the dislocation continuously consumes energy and movement is stopped, a series of crystal face diffraction rules of the XRD simulation diffraction spectrum are changed, and the dynamic evolution process of the defect can be researched through the series of results.
It should be noted that the detailed description is merely for explaining and describing the technical solution of the present invention, and the scope of protection of the claims should not be limited thereto. All changes which come within the meaning and range of equivalency of the claims and the specification are to be embraced within their scope.
Claims (7)
1. An analysis method for the damage defect of the ultra-precision machining subsurface of an optical crystal is characterized by comprising the following steps:
step one: constructing an optical crystal ideal system with definite bit direction by utilizing crystal modeling software, then introducing random type defects into the optical crystal ideal system, and constructing an optical crystal defect system with definite defect type and bit direction characteristics;
step two: introducing modeling results of the ideal optical crystal system and the defect optical crystal system in the first step into molecular dynamics simulation software for relaxation;
step three: performing XRD diffraction simulation on the ideal optical crystal system and the defect optical crystal system after relaxation in the second step by using molecular dynamics simulation software;
step four: collecting diffraction information after XRD diffraction simulation of the optical crystal ideal system and the optical crystal defect system in the third step by using molecular dynamics simulation software, and fitting an XRD simulation diffraction spectrum rocking curve according to the collected diffraction information;
step five: obtaining a change characteristic rule of the XRD simulation diffraction spectrum according to the rocking curve of the XRD simulation diffraction spectrum at the diffraction angle 2 theta of each crystal face of the optical crystal;
step six: introducing defects of different types into an ideal system on the basis of the first step, and repeating the second step, the third step, the fourth step and the fifth step to obtain the change characteristic rule of XRD simulation diffraction spectrum of the defect system of different types;
step seven: the change characteristic rule of the XRD simulation diffraction spectrum in the step six is corresponding to different types of defects, a mutual mapping relation is established, and analysis of the damage defects of the ultra-precision machining subsurface of the optical crystal is completed by utilizing the mutual mapping relation;
the change characteristic rule of the XRD simulation diffraction spectrum in the fifth step is as follows:
in the diffraction angle range of different crystal planes, when the diffraction intensity variation of different crystal planes shows that the deformation trend of the XRD simulation diffraction spectrum line of the optical crystal defect system is consistent with that of the optical crystal ideal system, the diffraction peak position of the crystal planes does not move, the diffraction intensity variation of the XRD simulation diffraction spectrum line of the defect system is determined,
when the diffraction intensity changes of different crystal faces are shown as inconsistent deformation trend of XRD simulation diffraction lines of an optical crystal defect system and an optical crystal ideal system, the diffraction peak position of the crystal faces is moved, the diffraction peak position changes of the XRD simulation diffraction lines of the defect system, and the changed diffraction peak of the crystal faces is a drift peak;
in the seventh step, the specific steps of corresponding the change characteristic rule of the XRD simulation diffraction spectrum in the sixth step to the defects of different types are as follows:
when the XRD simulation diffraction spectrum shows a drift peak phenomenon of the symmetrical distribution of the diffraction angles 2 theta of the crystal faces, the crystal faces are determined to be included in the system;
when XRD simulation diffraction spectrum simultaneously appears a plurality of drifting peaks which are distributed randomly near the crystal face diffraction angle 2 theta, the dislocation defect type is considered to be contained in the system.
2. The method for analyzing the damage defect of the ultra-precision machining subsurface of the optical crystal according to claim 1, wherein the specific steps of introducing the random type defect into the ideal system of the optical crystal in the first step are as follows:
the atoms are copied, shifted or deleted within the designated region of the hierarchy.
3. The method for analyzing the damage defect of the ultra-precision machining subsurface of the optical crystal according to claim 1, wherein the parameters of the XRD diffraction simulation comprise: diffraction angle range 2 theta, diffraction duration, and diffraction angle index value.
4. The method for analyzing defects of optical crystal ultra-precision machining subsurface damage according to claim 3, wherein the diffraction angle range 2 theta is 0-360 degrees.
5. The method for analyzing the damage defect of the ultra-precision machining subsurface of the optical crystal according to claim 3, wherein the diffraction duration is 2000 steps to 100000 steps.
6. The method for analyzing defects of optical crystal ultra-precision machining subsurface damage according to claim 3, wherein the diffraction angle division value is 0.1-1 °.
7. The method for analyzing the defect of the ultra-precision machining subsurface damage of the optical crystal according to claim 1, wherein the step seven further comprises the step of analyzing the dynamic evolution process of the defect of the optical crystal, specifically:
and (3) on the basis of corresponding the change characteristic rule of the XRD simulation diffraction spectrum in the step (six) to defects of different types, increasing XRD simulation diffraction duration of an optical crystal defect system to obtain a plurality of groups of XRD simulation diffraction spectrums within a period of time, and obtaining dynamic evolution processes of the defects of different types by analyzing diffraction information of different crystal faces in the plurality of groups of XRD simulation diffraction spectrums.
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