CN114974467A - Method for evaluating laser damage threshold of fused quartz amorphous structure model by different oxygen-silicon ratios - Google Patents
Method for evaluating laser damage threshold of fused quartz amorphous structure model by different oxygen-silicon ratios Download PDFInfo
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- VYPSYNLAJGMNEJ-UHFFFAOYSA-N Silicium dioxide Chemical compound O=[Si]=O VYPSYNLAJGMNEJ-UHFFFAOYSA-N 0.000 title claims abstract description 90
- 239000005350 fused silica glass Substances 0.000 title claims abstract description 75
- OBNDGIHQAIXEAO-UHFFFAOYSA-N [O].[Si] Chemical compound [O].[Si] OBNDGIHQAIXEAO-UHFFFAOYSA-N 0.000 title claims abstract description 55
- 230000006378 damage Effects 0.000 title claims abstract description 44
- 238000000034 method Methods 0.000 title claims abstract description 27
- 230000003287 optical effect Effects 0.000 claims abstract description 13
- 238000004364 calculation method Methods 0.000 claims description 17
- 229910052760 oxygen Inorganic materials 0.000 claims description 14
- 239000001301 oxygen Substances 0.000 claims description 14
- 229910052710 silicon Inorganic materials 0.000 claims description 14
- 239000010703 silicon Substances 0.000 claims description 14
- 238000010521 absorption reaction Methods 0.000 claims description 13
- QVGXLLKOCUKJST-UHFFFAOYSA-N atomic oxygen Chemical compound [O] QVGXLLKOCUKJST-UHFFFAOYSA-N 0.000 claims description 13
- 239000013078 crystal Substances 0.000 claims description 9
- 125000004430 oxygen atom Chemical group O* 0.000 claims description 9
- 239000000377 silicon dioxide Substances 0.000 claims description 7
- 238000000137 annealing Methods 0.000 claims description 6
- 230000003993 interaction Effects 0.000 claims description 6
- 235000012239 silicon dioxide Nutrition 0.000 claims description 6
- 238000005315 distribution function Methods 0.000 claims description 5
- 230000000694 effects Effects 0.000 claims description 4
- 125000004429 atom Chemical group 0.000 claims description 3
- 238000010438 heat treatment Methods 0.000 claims description 3
- 238000002310 reflectometry Methods 0.000 claims description 3
- 239000011343 solid material Substances 0.000 claims description 3
- 230000003685 thermal hair damage Effects 0.000 claims description 2
- 230000009467 reduction Effects 0.000 abstract description 7
- 239000000463 material Substances 0.000 abstract description 5
- 230000004927 fusion Effects 0.000 abstract description 3
- 238000004088 simulation Methods 0.000 abstract description 3
- 230000009286 beneficial effect Effects 0.000 abstract description 2
- XUIMIQQOPSSXEZ-UHFFFAOYSA-N Silicon Chemical compound [Si] XUIMIQQOPSSXEZ-UHFFFAOYSA-N 0.000 description 13
- 230000007423 decrease Effects 0.000 description 6
- 229910018557 Si O Inorganic materials 0.000 description 5
- LIVNPJMFVYWSIS-UHFFFAOYSA-N silicon monoxide Inorganic materials [Si-]#[O+] LIVNPJMFVYWSIS-UHFFFAOYSA-N 0.000 description 5
- 238000000862 absorption spectrum Methods 0.000 description 3
- 238000002474 experimental method Methods 0.000 description 3
- 238000012360 testing method Methods 0.000 description 3
- 230000003247 decreasing effect Effects 0.000 description 2
- 238000012986 modification Methods 0.000 description 2
- 230000004048 modification Effects 0.000 description 2
- 230000008859 change Effects 0.000 description 1
- 238000001514 detection method Methods 0.000 description 1
- 238000010586 diagram Methods 0.000 description 1
- 239000012535 impurity Substances 0.000 description 1
- 238000004519 manufacturing process Methods 0.000 description 1
- 239000002245 particle Substances 0.000 description 1
- 230000008439 repair process Effects 0.000 description 1
- 238000011160 research Methods 0.000 description 1
- 230000035939 shock Effects 0.000 description 1
- 239000000126 substance Substances 0.000 description 1
- 230000007704 transition Effects 0.000 description 1
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Abstract
The invention discloses a method for evaluating laser damage threshold of a fused quartz amorphous structure model by different oxygen-silicon ratios, which comprises the following steps of: s1, generating a defect-free fused quartz amorphous structure: s2, generating a fused quartz amorphous structure with various oxygen-silicon ratios S3, and evaluating the influence of different oxygen-silicon ratios on the laser damage threshold of the fused quartz: the invention has the beneficial effects that: aiming at the requirements of urgently knowing the relation between the induced laser damage and the reduction of the damage threshold of the optical material and the reduction of the oxygen-silicon ratio in the field of laser fusion engineering and photoelectric countermeasure at present, the invention provides the method by combining various simulation means and theories. The method can effectively analyze and evaluate the influence of various oxygen-silicon ratios on the laser damage threshold value by combining related subjects, thereby finding out the key damage oxygen-silicon ratio.
Description
The technical field is as follows:
the invention relates to the technical field of strong laser induced optical material damage, in particular to a method for evaluating laser damage thresholds of fused quartz amorphous structure models according to different oxygen-silicon ratios.
Background art:
fused silica optical components are widely used in high power Laser systems such as National Ignition Facility and Laser Megajoule because of their high stability, very low uv absorption and high intrinsic damage threshold. Under the irradiation of 355nm high-energy ultraviolet laser, a fused quartz lens in an ignition device is extremely easy to generate obvious laser damage, so that the laser damage threshold of an element is reduced, and great negative effects are caused on the stable operation of the device. In recent years, the laser damage threshold has been increased from 9.77j/cm2 to 19.2j/cm2 due to the improved manufacturing process and all-optical strategy. This threshold is still well below the intrinsic threshold of fused silica (about 150j/cm 2). At present, nanometer-scale impurity particles are difficult to find on the surface of a lens by means of optical detection, but the reduction of the proportion of oxygen and silicon caused by the change of a molecular structure on a microscopic scale can obviously absorb laser.
At present, most fused quartz lenses in an inertial confinement fusion system are irradiated by ultraviolet laser with low fluence and multiple times. During irradiation, the surface of the fused quartz lens generates shock waves and ion splashing due to irradiation, so that the oxygen-silicon ratio of the surface changes. When the investigator attempted to repair the lens surface with uv laser pulses, it was found that the oxygen to silicon ratio of the lens surface decreased (from 2.0 to 1.4) with increasing number of pulses. In the experimental aspect, the relationship between the proportion of the local low-oxygen silicon generated on the surface and the ultraviolet absorption of the fused silica is not clear due to the limitation of experimental means. In terms of theoretical calculation, no theoretical research is carried out on the situation at present.
The invention content is as follows:
the invention aims to solve the existing problems and provides a method for evaluating the laser damage threshold of a fused quartz amorphous structure model according to different oxygen-silicon ratios.
The technical solution of the invention is as follows:
a method for evaluating laser damage threshold of a fused quartz amorphous structure model in different oxygen-silicon ratios comprises the following steps:
s1, generating a defect-free fused quartz amorphous structure: the Bond Switch Monte Carlo (BSMC) method can utilize the initial crystal atom structure to generate a corresponding random network structure, thereby achieving the purpose of generating an amorphous structure. The original silicon dioxide crystal structure is subjected to heating annealing operation by adjusting potential functions of interatomic interaction and other corresponding parameters adopted in the BSMC method, so that an initial defect-free fused quartz amorphous structure is generated. Then, fully optimizing the initial structure by utilizing a first principle calculation method until the energy reaches a specified convergence standard to obtain a stable defect-free fused quartz amorphous structure;
s2, generating a fused quartz amorphous structure with various oxygen-silicon ratios: firstly, oxygen atoms are removed from the stable defect-free fused quartz amorphous structure, so that fused quartz amorphous structures with different oxygen-silicon ratios are generated. Then, fully optimizing the structures by utilizing a first principle calculation method until the energy reaches a specified convergence standard, and obtaining stable fused quartz amorphous structures with various oxygen-silicon ratios;
s3, evaluating the influence of different oxygen-silicon ratios on the laser damage threshold of the fused quartz: (1) and (3) obtaining the electronic properties of the fused quartz amorphous structure with different oxygen-silicon ratios by using a first principle calculation method. (2) And (4) carrying out statistical calculation on the structural parameters of the fused quartz amorphous structures with different oxygen-silicon ratios. (3) And finally, simulating and calculating the optical properties of the amorphous structures by combining the multibody theory and the exciton effect. (4) Based on the information obtained by calculation, the influence of different oxygen-silicon ratios on the laser damage threshold of the fused quartz is judged by combining the field damage and heat damage theory of the interaction of the laser and the solid material.
Preferably, the other corresponding parameters in S1 include initial temperatures Tb (5500K) and Te (300K) for simulating fused silica generation, energy convergence criterion E (0.001eV), number of annealing steps Pt (3000), structural density D (2.2g/cm3)
Preferably, the ratio of oxygen to silicon of the original silicon dioxide crystal structure in S1 is 2: 1.
preferably, the specified convergence criteria in S1 and S2 are both energy differences less than 1x10 -5 eV。
Preferably, the number of the removed oxygen atoms in the S2 is 0-30% of the number of the original oxygen atoms, and the ratio of different oxygen and silicon in the S2 is 2: 1-1.4: 1.
Preferably, the electronic properties in S3 include, but are not limited to, energy band gap, charge density, and electronic state density.
Preferably, the structural parameters in S3 include, but are not limited to, bond angle distribution, radial distribution function, and atomic coordination number.
Preferably, the optical properties in S3 include, but are not limited to, dielectric function, absorption coefficient, refractive index, and reflectivity.
The invention has the beneficial effects that: aiming at the requirements of urgently knowing the relation between the induced laser damage and the reduction of the damage threshold of the optical material and the reduction of the oxygen-silicon ratio in the field of laser fusion engineering and photoelectric countermeasure at present, the invention provides the method by combining various simulation means and theories. The method can effectively analyze and evaluate the influence of various oxygen-silicon ratios on the laser damage threshold value by combining related subjects, thereby finding out the key damage oxygen-silicon ratio.
In addition, the method can be adapted to other optical materials used in experiments, such as porous chemical films.
The invention has wide application range, the simulation result is basically consistent with the experiment, and higher adaptability and accuracy are reflected.
Description of the drawings:
FIG. 1 is a technical scheme of the present invention
FIG. 2 is a schematic diagram of a network structure of a fused silica material according to an embodiment;
FIG. 3 is a radial distribution function of Si-O bonds and O-O bonds (where FIG. a is Si-O and FIG. b is O-O) for different ratios of Si to O in the example;
FIG. 4 is a graph showing the electron density of the amorphous structure of fused silica at different ratios of Si to O in the example;
FIG. 5 shows the absorption spectra of the fused silica amorphous structure according to different ratios of Si/O in the example;
the specific implementation mode is as follows:
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.
Unless defined otherwise, all technical and scientific terms used herein have the same meaning as commonly understood by one of ordinary skill in the art to which this invention belongs. The terminology used in the description of the invention herein is for the purpose of describing particular embodiments only and is not intended to be limiting of the invention. As used herein, the term "or/and" includes any and all combinations of one or more of the associated listed items.
A method for evaluating laser damage threshold of a fused quartz amorphous structure model in different oxygen-silicon ratios comprises the following steps:
s1, generating a defect-free fused quartz amorphous structure: the Bond Switch Monte Carlo (BSMC) method can utilize the initial crystal atom structure to generate a corresponding random network structure, thereby achieving the purpose of generating an amorphous structure. The original silicon dioxide crystal structure is subjected to heating annealing operation by adjusting potential functions of interatomic interaction and other corresponding parameters adopted in the BSMC method, so that an initial defect-free fused quartz amorphous structure is generated. Then, fully optimizing the initial structure by utilizing a first principle calculation method until the energy reaches a specified convergence standard to obtain a stable defect-free fused quartz amorphous structure;
s2, generating a fused quartz amorphous structure with various oxygen-silicon ratios: firstly, oxygen atoms are removed from the stable defect-free fused quartz amorphous structure, so that fused quartz amorphous structures with different oxygen-silicon ratios are generated. Then, fully optimizing the structures by utilizing a first principle calculation method until the energy reaches a specified convergence standard, and obtaining stable fused quartz amorphous structures with various oxygen-silicon ratios;
s3, evaluating the influence of different oxygen-silicon ratios on the laser damage threshold of the fused quartz: (1) and (3) obtaining the electronic properties of the fused quartz amorphous structure with different oxygen-silicon ratios by utilizing a first principle calculation method. (2) And (4) carrying out statistical calculation on the structural parameters of the fused quartz amorphous structures with different oxygen-silicon ratios. (3) And finally, simulating and calculating the optical properties of the amorphous structures by combining the multibody theory and the exciton effect. (4) Based on the information obtained by calculation, the influence of different oxygen-silicon ratios on the laser damage threshold of the fused quartz is judged by combining the field damage and thermal damage theory of the interaction of the laser and the solid material.
Specifically, the other corresponding parameters in S1 include initial temperatures Tb (5500K) and Te (300K) for simulating fused silica generation, an energy convergence criterion E (0.001eV), an annealing step number Pt (3000), a structure density D (2.2g/cm3)
Specifically, the ratio of oxygen to silicon of the original silicon dioxide crystal structure in S1 is 2: 1.
specifically, the specified convergence criteria in S1 and S2 are each energy differences of less than 1x10 -5 eV。
Specifically, the number of the removed oxygen atoms in the S2 is 0-30% of the number of the original oxygen atoms, and the proportion of different oxygen and silicon in the S2 is 2: 1-1.4: 1.
Specifically, the electronic properties in S3 include, but are not limited to, energy band gap, charge density, and electronic state density.
Specifically, the structural parameters in S3 include, but are not limited to, bond angle distribution, radial distribution function, and atomic coordination number.
Specifically, the optical properties in S3 include, but are not limited to, dielectric function, absorption coefficient, refractive index, and reflectivity.
Example 1
And simulating fused quartz amorphous models with different oxygen-silicon ratios, and analyzing the influence of the reduction of the oxygen-silicon ratio on the damage threshold of the fused quartz. Firstly, establishing a silicon-oxygen ratio RO-Si of 2: 1 to 1.6: 1, the model is shown in fig. 2. And then calculating the electronic properties, the structural parameters and the optical properties of the fused quartz amorphous model by using a plurality of calculation methods. FIG. 4 shows the density of fused silica states at different ratios of silicon to oxygen. As can be seen from the figure, when the ratio of oxygen to silicon is 2: 1, the band gap of the structure is about 9 eV. As the oxygen to silicon ratio decreases, the band gap of the structure decreases. FIG. 3 is a radial distribution function of Si-O bonds and O-O bonds for different ratios of Si to O. In the figure, the first peak positions of Si-O bonds and O-O bonds do not move significantly with decreasing oxygen-silicon ratio, indicating that: the decrease of the ratio of oxygen to silicon does not affect the distribution of Si-O bonds and O-O bonds on the surface of the fused quartz. FIG. 5 shows the absorption spectra of fused silica surfaces at different silica ratios. When the oxygen-silicon ratio is 2: 1, the main absorption edge of the fused silica is about 9eV, which coincides with the band gap of defect-free fused silica. This is because the absorption edge is mainly due to the interband transition from the bottom of the valence band to the top of the inversion band. When the oxygen-silicon ratio of the fused quartz is reduced, the position of the main absorption edge is also red-shifted. This phenomenon results from the band gap reduction caused by the decrease in the oxygen-silicon ratio. At the same time, it can also be seen from fig. 5 that when the oxygen to silicon ratio drops to 1.75: 1, a significant absorption peak appears at a position of 3.5eV in the absorption spectrum, and the result shows that the ratio of oxygen to silicon is 1.75: 1, the fused silica produced absorption of the 355nm UV laser (photon energy of the 355nm UV laser is 3.5 eV). Further, as the oxygen-silicon ratio further decreases, a phenomenon in which the absorption peak near 3.5eV gradually increases occurs. However, when the absorption intensity reaches a certain value, the decrease of the oxygen-silicon ratio can not greatly increase the absorption peak intensity any more, and the convergence phenomenon occurs. Similar results are found in experiments, damage threshold value comparison tests in an R on 1 mode are carried out on fused quartz samples under different vacuum degrees by using a laser device, and test results show that the damage threshold value of the fused quartz lens is increased along with the irradiation times of laser, the test results of the damage threshold values of different vacuum degrees are obviously reduced, and the damage threshold values gradually converge to a certain threshold value.
The foregoing is only for the purpose of understanding the method and the core concept of the present invention, and it should be noted that modifications and variations can be made by those skilled in the art without departing from the principle of the present invention, and these modifications and variations also fall into the protection scope of the appended claims.
Claims (8)
1. A method for evaluating laser damage threshold of a fused quartz amorphous structure model with different oxygen-silicon ratios is characterized by comprising the following steps:
s1, generating a defect-free fused quartz amorphous structure: the Bond Switch Monte Carlo (BSMC) method can utilize the initial crystal atom structure to generate a corresponding random network structure, thereby achieving the purpose of generating an amorphous structure. The original silicon dioxide crystal structure is subjected to heating annealing operation by adjusting potential functions of interatomic interaction and other corresponding parameters adopted in the BSMC method, so that an initial defect-free fused quartz amorphous structure is generated. Then, fully optimizing the initial structure by utilizing a first principle calculation method until the energy reaches a specified convergence standard to obtain a stable defect-free fused quartz amorphous structure;
s2, generating a fused quartz amorphous structure with various oxygen-silicon ratios: firstly, oxygen atoms are removed from the stable defect-free fused quartz amorphous structure, so that fused quartz amorphous structures with different oxygen-silicon ratios are generated. Then, fully optimizing the structures by utilizing a first principle calculation method until the energy reaches a specified convergence standard, and obtaining stable fused quartz amorphous structures with various oxygen-silicon ratios;
s3, evaluating the influence of different oxygen-silicon ratios on the laser damage threshold of the fused quartz: (1) and (3) obtaining the electronic properties of the fused quartz amorphous structure with different oxygen-silicon ratios by utilizing a first principle calculation method. (2) And (4) carrying out statistical calculation on the structural parameters of the fused quartz amorphous structures with different oxygen-silicon ratios. (3) And finally, simulating and calculating the optical properties of the amorphous structures by combining the multibody theory and the exciton effect. (4) Based on the information obtained by calculation, the influence of different oxygen-silicon ratios on the laser damage threshold of the fused quartz is judged by combining the field damage and thermal damage theory of the interaction of the laser and the solid material.
2. The method for evaluating the laser damage threshold of the fused silica amorphous structure model according to the different oxygen-silicon ratio as claimed in claim 1, wherein: other relevant parameters in the S1 include initial and final temperatures Tb (5500K) and Te (300K) for simulating fused silica generation, energy convergence criterion E (0.001eV), number of annealing step steps Pt (3000), and structural density D (2.2g/cm 3).
3. The method for evaluating the laser damage threshold of the fused silica amorphous structure model according to the different oxygen-silicon ratio as claimed in claim 1, wherein: the oxygen-silicon ratio of the original silicon dioxide crystal structure in S1 is 2: 1.
4. the method for evaluating the laser damage threshold of the fused silica amorphous structure model according to the different oxygen-silicon ratio as claimed in claim 1, wherein: the specified convergence criteria in S1 and S2 are each energy differences of less than 1x10 -5 eV。
5. The method for evaluating the laser damage threshold of the fused silica amorphous structure model according to the different oxygen-silicon ratio as claimed in claim 1, wherein: the number of the removed oxygen atoms in the S2 is 0-30% of the number of the original oxygen atoms, and the ratio of different oxygen and silicon in the S2 is 2: 1-1.4: 1.
6. The method for evaluating the laser damage threshold of the fused silica amorphous structure model according to the different oxygen-silicon ratio as claimed in claim 1, wherein: the electronic properties in S3 include, but are not limited to, energy band gap, charge density, and electronic state density.
7. The method for evaluating the laser damage threshold of the fused silica amorphous structure model according to the different oxygen-silicon ratio as claimed in claim 1, wherein: the structural parameters in S3 include, but are not limited to, bond angle distribution, radial distribution function, and atomic coordination number.
8. The method for evaluating the laser damage threshold of the fused silica amorphous structure model according to the different oxygen-silicon ratio as claimed in claim 1, wherein: the optical properties in S3 include, but are not limited to, dielectric function, absorption coefficient, refractive index, and reflectivity.
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| CN117995287A (en) * | 2023-12-26 | 2024-05-07 | 南京林业大学 | Molecular dynamics method for simulating desorption of oil drops on surface of fused quartz substrate model |
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| US20020046579A1 (en) * | 2000-10-23 | 2002-04-25 | The Regents Of The University Of California | Reduction of damage initiation density in fused silica optics via UV laser conditioning |
| US20080203326A1 (en) * | 2007-02-23 | 2008-08-28 | Ulrich Wilhelm Heinz Neukirch | Method of reducing radiation-induced damage in fused silica and articles having such reduction |
| JP2008233104A (en) * | 2003-09-19 | 2008-10-02 | Japan Science & Technology Agency | Laser damage evaluation method of optical material |
| CN107870162A (en) * | 2017-11-01 | 2018-04-03 | 电子科技大学 | The method for improving optical element damage threshold under nanosecond frequency tripled laser irradiation |
| CN114018984A (en) * | 2021-12-17 | 2022-02-08 | 电子科技大学 | Method for detecting laser damage of fused quartz based on first principle |
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Patent Citations (5)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| US20020046579A1 (en) * | 2000-10-23 | 2002-04-25 | The Regents Of The University Of California | Reduction of damage initiation density in fused silica optics via UV laser conditioning |
| JP2008233104A (en) * | 2003-09-19 | 2008-10-02 | Japan Science & Technology Agency | Laser damage evaluation method of optical material |
| US20080203326A1 (en) * | 2007-02-23 | 2008-08-28 | Ulrich Wilhelm Heinz Neukirch | Method of reducing radiation-induced damage in fused silica and articles having such reduction |
| CN107870162A (en) * | 2017-11-01 | 2018-04-03 | 电子科技大学 | The method for improving optical element damage threshold under nanosecond frequency tripled laser irradiation |
| CN114018984A (en) * | 2021-12-17 | 2022-02-08 | 电子科技大学 | Method for detecting laser damage of fused quartz based on first principle |
Cited By (2)
| Publication number | Priority date | Publication date | Assignee | Title |
|---|---|---|---|---|
| CN117995287A (en) * | 2023-12-26 | 2024-05-07 | 南京林业大学 | Molecular dynamics method for simulating desorption of oil drops on surface of fused quartz substrate model |
| CN117995287B (en) * | 2023-12-26 | 2024-08-20 | 南京林业大学 | Molecular dynamics method for simulating desorption of oil drops on surface of fused quartz substrate model |
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