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Mechanoactivation of Clinoptilolites with Sodium and Ammonium Hydrophosphates to Improve Their Electrophysical Properties 氢磷酸钠和氢磷酸铵对斜沸石的机械活化改善其电物理性质
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600059
O. N. Dabizha, T. P. Soloboeva, T. V. Khamova, O. A. Shilova

The mechanochemical activation of zeolite (clinoptilolite and clinoptilolite–stilbite) rocks with acidic salts—sodium hydrogen phosphate and ammonium hydrogen phosphate—with the weight ratio of the initial components of 1 : 1 in an IVS-4 vibratory attritor (1500 rpm, 0.6 kW, specific power 4 W/g, steel grinding set) is studied. The structure, chemical and phase composition, and thermal stability of salt-modified zeolite samples are studied by infrared spectroscopy, atomic emission spectrometry, X-ray phase analysis, and differential scanning calorimetry. The specific volume resistance of pelletized samples is measured using a three-electrode circuit. It is established that the electrical conductivity of high-silica zeolite rocks modified with sodium and ammonium hydrophosphates is 2.2 × 10–6 up to 2.4 × 10–5 S m–1 at 25°C. It is shown that the mechanochemical activation of clinoptilolite and clinoptilolite–stilbite rocks with sodium hydrogen phosphate in a vibratory attritor at a mechanical energy dose of 2.4 kJ/g increases the conductivity of mechanically activated zeolites by factors of 140 and 470 at 25°C, and by factors of 30 and 490 at 100°C, respectively. This allows us to consider mechanochemical activation as a promising method for improving the electrical properties of mineral materials.

在IVS-4型振动磨耗器(转速1500转,功率0.6 kW,比功率4 W/g,磨钢装置)中,研究了初始组分重量比为1:1的酸性盐(磷酸氢钠和磷酸氢铵)对沸石(斜沸石和斜沸石-静沸石)的机械化学活化作用。采用红外光谱、原子发射光谱、x射线物相分析和差示扫描量热法研究了盐改性沸石样品的结构、化学组成、物相组成和热稳定性。用三电极电路测量了球团样品的比容电阻。经氢磷酸钠和氢磷酸铵改性的高硅沸石在25℃时的电导率为2.2 × 10-6 ~ 2.4 × 10-5 S - m-1。结果表明,在振动磨蚀器中,以2.4 kJ/g的机械能剂量对斜沸石和斜沸石-静沸石进行机械化学活化,25℃时机械活性沸石的电导率提高了140倍和470倍,100℃时机械活性沸石的电导率提高了30倍和490倍。这使我们认为机械化学活化是改善矿物材料电性能的一种很有前途的方法。
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引用次数: 0
Disordering and Conversion of Lead Selenide into an Efficient Ferroelectric Based on Lead Selenite 基于亚硒酸铅的硒化铅无序化及转化为高效铁电体
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600187
V. V. Tomaev, A. G. Syrkov, M. M. Sychev

An approach is proposed to reduce the stability of the cubic phase of lead selenide by thermal oxidation with atmospheric oxygen and its transformation into an ordered monoclinic phase of lead selenite. An estimated thermodynamic analysis (TA) of the course of possible chemical reactions of lead selenide oxidation with oxygen is carried out. The kinetics of lead selenide oxidation with atmospheric oxygen are studied by X-ray emission analysis, X-ray diffractometry, optical reflection in the infrared region of the spectrum, studies of conductivity in direct and alternating currents, and nuclear magnetic resonance. For the PbSeO3 structure, the Goldschmidt stability factor was estimated and it was shown that the structure can be classified as perovskite-like and have ferroelectric properties.

提出了一种通过大气氧热氧化降低硒化铅立方相稳定性并使其转变为有序的亚硒酸铅单斜相的方法。对硒化铅与氧氧化可能发生的化学反应过程进行了估计热力学分析。采用x射线发射分析、x射线衍射、红外光谱反射、直流和交流电导率研究以及核磁共振等方法研究了硒化铅在大气氧作用下的氧化动力学。对于PbSeO3结构,估计了Goldschmidt稳定因子,表明该结构可归类为类钙钛矿结构,具有铁电性质。
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引用次数: 0
The Dependence of the Nonlinear Refractive Index of Laser and Optical Glasses on Their Optical Constants 激光和光学玻璃的非线性折射率与光学常数的关系
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623700074
V. I. Arbuzov

The effect of the refractive index nD and mean dispersion (nF – nC) on the nonlinear refractive index of laser and optical glasses for active elements and elements of white optics of high-power pulsed radiation amplifiers is studied. It is shown that the nonlinear refractive index of the studied glasses will not exceed the maximum allowable value of 1.20 × 10–13 cm2/B2 if their refractive index in the green (yellow) region of the spectrum is below 1.550, and the average dispersion is less than 0.00820. It is found that the nonlinear refractive index of the studied glasses depends almost linearly on both the refractive index and the average dispersion. It is proposed that athermal phosphate crowns with a nonlinear refractive index below the specified limiting value can serve as the base for obtaining neodymium glasses with a low nonlinear index.

研究了高功率脉冲辐射放大器中有源元件和白光元件的折射率nD和平均色散(nF - nC)对激光器和光学玻璃非线性折射率的影响。结果表明,所研究的玻璃在光谱的绿(黄)区折射率低于1.550,平均色散小于0.00820时,其非线性折射率不会超过允许的最大值1.20 × 10-13 cm2/B2。研究发现,所研究的玻璃的非线性折射率与折射率和平均色散几乎成线性关系。提出了非线性折射率低于限定值的非热磷酸盐冠可以作为获得低非线性折射率钕玻璃的基础。
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引用次数: 0
Synthesis and Characterization of Ceramics BaxMg(2 – x)F4 Activated by Tungsten 钨活化陶瓷BaxMg(2 - x)F4的合成与表征
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600199
V. M. Lisitsyn, D. A. Musakhanov, T. G. Korzhneva, A. V. Strelkova, L. A. Lisitsyna, M. G. Golkovsky, A. M. Zhunusbekov, J. T. Karipbaev, A. L. Kozlovsky

The possibility of radiation synthesis of luminescent ceramics from a mixture of Ba and Mg fluorides and WO3 oxide is shown for the first time. Synthesis is implemented in a powerful electron beam with an energy of 1.4 MeV by direct exposure of the charge to radiation. It is shown that the characteristic band is observed in the photoluminescence spectrum of the synthesized materials due to the introduction of tungsten, which indicates the incorporation of tungsten into the lattice during radiation synthesis without the use of additional substances in the charge.

首次证明了以氟化钡、氟化镁和氧化WO3的混合物辐射合成发光陶瓷的可能性。通过将电荷直接暴露于辐射中,在能量为1.4 MeV的强大电子束中实现合成。结果表明,由于钨的引入,合成材料的光致发光光谱中出现了特征带,这表明在辐射合成过程中钨被并入晶格中,而没有在电荷中使用其他物质。
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引用次数: 2
Viscosity, Free Activation Energy, and Glass Transition Temperature of Potassium Boron K2O–B2O3 Melts 硼钾k20 - b2o3熔体粘度、自由活化能和玻璃化转变温度
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600102
A. A. Khokhryakov, M. A. Samoylova, V. V. Ryabov, L. B. Vedmid’, S. Yu. Mel’chakov

The viscosity of potassium–boron melts is measured in the temperature range 918–1699 K using a vibrational viscosimeter. The content of potassium oxide is varied from 0.74 to 28.46 mol %. The parameters of the viscous flow in melts (the configuration–activation energy(εh) and the shifting energy of the bridging oxygen atoms’ bonds (U)) using the configuration–activation model are calculated for two temperature intervals 918–1400 K and 1400–1699 K. The glass transition temperature (Tg) is measured by differential scanning calorimetry (DSC) and the concentration dependence of the glass transition temperature on the content of potassium oxide in the melt is shown.

用振动粘度计在918-1699 K的温度范围内测量了钾硼熔体的粘度。氧化钾的含量在0.74 ~ 28.46 mol %之间变化。在918 ~ 1400 K和1400 ~ 1699 K两个温度区间内,利用构型激活模型计算了熔体黏性流动参数(构型活化能εh和架桥氧原子键的移位能U∞)。用差示扫描量热法(DSC)测定了玻璃化转变温度(Tg),并给出了玻璃化转变温度与熔体中氧化钾含量的浓度关系。
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引用次数: 0
Cluster Self-Organization of Intermetallic Systems: Cluster Precursors K4, K5, and K9 for the Self-Assembly of Zr72P36-oS108, Zr18Ni22-tI40, and Zr4Ni4-oS8 Crystal Structures 金属间化合物体系的团簇自组织:团簇前体K4、K5和K9对Zr72P36-oS108、Zr18Ni22-tI40和Zr4Ni4-oS8晶体结构的自组装
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600096
V. Ya. Shevchenko, G. D. Ilyushin

Using computer methods (ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of Zr72P36-oS108 (a = 29.509 Å, b = 19.063 Å, c = 3.607 Å, V = 2029.49 Å3, Cmmm), Zr18Ni22-tI40 (a = b = 9.880 Å, c = 6.610 Å, V = 645.23 Å3, I4/m, and Zr4Ni4-oS8 (a = 3.271 Å, b = 9.931 Å, c = 4.107 Å, V = 133.43 Å3, Cmcm) crystal structures are carried out. For the crystal structure of Zr72P36-oS108, 40 variants of the cluster representation of the 3D atomic net with the number of structural units 5, 6, and 7 are established. Structural units in the form of a pyramid K5 = 0@PZr4, tetrahedron K4 = 0@Zr4, and supratetrahedron K9 = Zr(Zr4P4) of four connected tetrahedra. For the crystal structure of Zr18Ni22-tI40 also defined supratetrahedra K9 = Ni(Zr4Ni4) are defined. For the crystal structure of Zr4Ni4-oS8, the tetrahedral cluster precursor K4 = Zr2Ni2 is defined. The symmetry and topological code of the processes of self-assembly of 3D structures from cluster precursors is reconstructed in the following form: primary chain → layer → framework.

利用计算机方法(ToposPro软件包),一个自组装的组合拓扑分析和建模Zr72P36-oS108 (a = 29.509 a, b = 19.063 a, c = 3.607 V = 2029.49 A3, Cmmm), Zr18Ni22-tI40 (a = b = 9.880 a, c = 6.610 V = 645.23 A3,预告/ m、和Zr4Ni4-oS8 (a = 3.271 a, b = 9.931 a, c = 4.107 V = 133.43 A3, Cmcm)晶体结构。对于Zr72P36-oS108的晶体结构,建立了结构单元为5、6、7的三维原子网簇表示的40种变体。由四个相连的四面体组成的金字塔K5 = 0@PZr4,四面体K4 = 0@Zr4和超四面体K9 = Zr(Zr4P4)的结构单元。对于Zr18Ni22-tI40的晶体结构也定义了超四面体K9 = Ni(Zr4Ni4)。对于Zr4Ni4-oS8的晶体结构,定义了四面体簇前驱体K4 = Zr2Ni2。从聚簇前驱体中重构三维结构自组装过程的对称性和拓扑代码,其形式为:主链→层→框架。
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引用次数: 0
The Effect of the Introduction of Detonation Nanodiamonds on the Physical and Mechanical Characteristics of Thermoplastic Elastomers 爆轰纳米金刚石的引入对热塑性弹性体物理力学特性的影响
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S108765962360014X
M. V. Timoshenko, S. V. Balabanov, M. M. Sychov, K. S. Koshevaya, V. Yu. Dolmatov, V. P. Britov

Thermoplastic elastomers (TPEs) reinforced with detonation nanodiamonds (DNDs) based on styrene-butadiene rubber are developed. The mechanical characteristics of the reinforced compounds with different DND contents are investigated. The developed material shows a 30% increase in compressive strength compared to the unfilled composite and a 10% increase in the tensile strength of the material with the introduction of 0.1% DND.

研制了基于丁苯橡胶的爆轰纳米金刚石增强热塑性弹性体(TPEs)。研究了不同DND含量的增强材料的力学特性。与未填充的复合材料相比,所开发的材料的抗压强度增加了30%,当引入0.1% DND时,材料的抗拉强度增加了10%。
{"title":"The Effect of the Introduction of Detonation Nanodiamonds on the Physical and Mechanical Characteristics of Thermoplastic Elastomers","authors":"M. V. Timoshenko,&nbsp;S. V. Balabanov,&nbsp;M. M. Sychov,&nbsp;K. S. Koshevaya,&nbsp;V. Yu. Dolmatov,&nbsp;V. P. Britov","doi":"10.1134/S108765962360014X","DOIUrl":"10.1134/S108765962360014X","url":null,"abstract":"<p>Thermoplastic elastomers (TPEs) reinforced with detonation nanodiamonds (DNDs) based on styrene-butadiene rubber are developed. The mechanical characteristics of the reinforced compounds with different DND contents are investigated. The developed material shows a 30% increase in compressive strength compared to the unfilled composite and a 10% increase in the tensile strength of the material with the introduction of 0.1% DND.</p>","PeriodicalId":580,"journal":{"name":"Glass Physics and Chemistry","volume":"49 3","pages":"314 - 318"},"PeriodicalIF":0.7,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4031835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Cluster Self-Organization of Intermetallic Systems: Cluster Precursors K3, K4, K5, K7, and K8 for the Self-Assembly of Lu66Te24-mC90, Te4Lu28-oC32, Lu3(TeLu3)Lu2-hP9, and Lu4Te4-cF8 Crystal Structures 金属间化合物体系的团簇自组织:团簇前体K3、K4、K5、K7和K8对Lu66Te24-mC90、Te4Lu28-oC32、Lu3(TeLu3)Lu2-hP9和Lu4Te4-cF8晶体结构的自组装
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600084
V. Ya. Shevchenko, G. D. Ilyushin

With the help of computer methods (ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of Lu4Te4-oF8 (Fm-3m, V = 211.0 Å3), Te4Lu28-oC32 (Cmcm, V = 908.3 Å3), Lu3(TeLu3)Lu2-hP9 (P-62m, V = 908.3 Å3), and Lu66Te24-mC90 (C12/m1, V = 2467.2 Å3) crystal structures are carried out. For the crystal structure of Lu4Te4-oF8, cluster precursors K8 = 0@Te4Lu4 with symmetry –43m; for Te4Lu28-oC32, tetrahedral cluster precursors K4 = 0@Lu4 and K4 = 0@TeLu3 with symmetry 2 and m; and for Lu3(TeLu3)Lu2, cluster precursors K7 = 0@Lu3(TeLu3) with symmetry 3m and spacers Lu are established. For the crystal structure of Lu66Te24-mC90, pyramid-shaped cluster precursors K5 = 0@Lu5 with symmetry 2, tetrahedra K4 = 0@Lu4 with symmetry 2, tetrahedra K4 = 0@TeLu3, and tetrahedra K4 = 0@Te2Lu2 are established, and rings K3 = 0@TeLu2 are involved in the formation of supraclusters-trimers. The symmetry and topological code of the processes of self-assembly of 3D structures from cluster precursors is reconstructed in the following form: primary chain → layer → framework.

利用计算机方法(ToposPro软件包),对Lu4Te4-oF8 (Fm-3m, V = 211.0 Å3)、Te4Lu28-oC32 (Cmcm, V = 908.3 Å3)、Lu3(TeLu3)Lu2-hP9 (P-62m, V = 908.3 Å3)和Lu66Te24-mC90 (C12/m1, V = 2467.2 Å3)晶体结构的自组装进行了组合拓扑分析和建模。对于Lu4Te4-oF8的晶体结构,团簇前驱体K8 = 0@Te4Lu4,对称性为-43m;对于Te4Lu28-oC32,四面体簇前体K4 = 0@Lu4和K4 = 0@TeLu3,对称为2和m;对于Lu3(TeLu3)Lu2,建立了对称性为3m的簇前体K7 = 0@Lu3(TeLu3)和间隔子Lu。对于Lu66Te24-mC90的晶体结构,建立了对称2的金字塔形簇前体K5 = 0@Lu5,对称2的四面体K4 = 0@Lu4,对称2的四面体K4 = 0@TeLu3,四面体K4 = 0@Te2Lu2,环K3 = 0@TeLu2参与了超簇-三聚体的形成。从聚簇前驱体中重构三维结构自组装过程的对称性和拓扑代码,其形式为:主链→层→框架。
{"title":"Cluster Self-Organization of Intermetallic Systems: Cluster Precursors K3, K4, K5, K7, and K8 for the Self-Assembly of Lu66Te24-mC90, Te4Lu28-oC32, Lu3(TeLu3)Lu2-hP9, and Lu4Te4-cF8 Crystal Structures","authors":"V. Ya. Shevchenko,&nbsp;G. D. Ilyushin","doi":"10.1134/S1087659623600084","DOIUrl":"10.1134/S1087659623600084","url":null,"abstract":"<p>With the help of computer methods (ToposPro software package), a combinatorial topological analysis and modeling of the self-assembly of Lu<sub>4</sub>Te<sub>4</sub>-<i>oF</i>8 (<i>Fm</i>-3<i>m</i>, V = 211.0 Å<sup>3</sup>), Te<sub>4</sub>Lu<sub>28</sub>-<i>oC</i>32 (<i>Cmcm</i>, V = 908.3 Å<sup>3</sup>), Lu<sub>3</sub>(TeLu<sub>3</sub>)Lu<sub>2</sub>-<i>hP</i>9 (<i>P</i>-62<i>m</i>, V = 908.3 Å<sup>3</sup>), and Lu<sub>66</sub>Te<sub>24</sub>-<i>mC</i>90 (<i>C</i>12/<i>m</i>1, V = 2467.2 Å<sup>3</sup>) crystal structures are carried out. For the crystal structure of Lu<sub>4</sub>Te<sub>4</sub>-<i>oF</i>8, cluster precursors <i>K</i>8 = 0@Te<sub>4</sub>Lu<sub>4</sub> with symmetry –43<i>m</i>; for Te<sub>4</sub>Lu<sub>28</sub>-<i>oC</i>32, tetrahedral cluster precursors <i>K</i>4 = 0@Lu<sub>4</sub> and <i>K</i>4 = 0@TeLu<sub>3</sub> with symmetry 2 and <i>m</i>; and for Lu<sub>3</sub>(TeLu<sub>3</sub>)Lu<sub>2</sub>, cluster precursors <i>K</i>7 = 0@Lu<sub>3</sub>(TeLu<sub>3</sub>) with symmetry 3<i>m</i> and spacers Lu are established. For the crystal structure of Lu<sub>66</sub>Te<sub>24</sub>-<i>mC</i>90, pyramid-shaped cluster precursors <i>K</i>5 = 0@Lu<sub>5</sub> with symmetry 2, tetrahedra <i>K</i>4 = 0@Lu<sub>4</sub> with symmetry 2, tetrahedra <i>K</i>4 = 0@TeLu<sub>3</sub>, and tetrahedra <i>K</i>4 = 0@Te<sub>2</sub>Lu<sub>2</sub> are established, and rings <i>K</i>3 = 0@TeLu<sub>2</sub> are involved in the formation of supraclusters-trimers. The symmetry and topological code of the processes of self-assembly of 3D structures from cluster precursors is reconstructed in the following form: primary chain → layer → framework.</p>","PeriodicalId":580,"journal":{"name":"Glass Physics and Chemistry","volume":"49 3","pages":"215 - 223"},"PeriodicalIF":0.7,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4030948","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Formation of Waveguide Layers on the Surface of K8 Glass Produced by Thermoradiation Ion Exchange 热辐射离子交换制备K8玻璃表面波导层的形成
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600151
I. Nuritdinov, A. A. Eshbekov, B. N. Tuymanov

The low-temperature heat treatment of K8 glass is carried out at temperatures of 350–500°C in alkaline melts of NaNO3 and CsNO3 salts in the field of gamma radiation from the 60Co source at the dose rate of 3000 R/s and also outside the field. Under the influence of thermoradiation treatment due to the ({text{Na}}_{{{text{glass}}}}^{ + })({text{Cs}}_{{{text{melt}}}}^{ + }) ion-exchange diffusion, mechanical compressive stresses are created in the surface layer of the glass, which lead to the formation of a waveguide layer of the given thickness and an increase in the refractive index (RI) increment, the number of waveguide modes, and the depth of the waveguide layer.

在60Co源3000 R/s γ辐射场和场外,在350 ~ 500℃的温度下,在NaNO3和cno3盐的碱性熔体中对K8玻璃进行低温热处理。在({text{Na}}_{{{text{glass}}}}^{ + })↔({text{Cs}}_{{{text{melt}}}}^{ + })离子交换扩散引起的热辐射处理的影响下,在玻璃的表层产生机械压应力,导致形成给定厚度的波导层,并增加折射率(RI)增量、波导模式数和波导层的深度。
{"title":"Formation of Waveguide Layers on the Surface of K8 Glass Produced by Thermoradiation Ion Exchange","authors":"I. Nuritdinov,&nbsp;A. A. Eshbekov,&nbsp;B. N. Tuymanov","doi":"10.1134/S1087659623600151","DOIUrl":"10.1134/S1087659623600151","url":null,"abstract":"<p>The low-temperature heat treatment of K8 glass is carried out at temperatures of 350–500°C in alkaline melts of NaNO<sub>3</sub> and CsNO<sub>3</sub> salts in the field of gamma radiation from the <sup>60</sup>Co source at the dose rate of 3000 R/s and also outside the field. Under the influence of thermoradiation treatment due to the <span>({text{Na}}_{{{text{glass}}}}^{ + })</span> ↔ <span>({text{Cs}}_{{{text{melt}}}}^{ + })</span> ion-exchange diffusion, mechanical compressive stresses are created in the surface layer of the glass, which lead to the formation of a waveguide layer of the given thickness and an increase in the refractive index (RI) increment, the number of waveguide modes, and the depth of the waveguide layer.</p>","PeriodicalId":580,"journal":{"name":"Glass Physics and Chemistry","volume":"49 3","pages":"281 - 287"},"PeriodicalIF":0.7,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4031841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Molecular Dynamics Modeling of SiO2 Melts and Glass Formation Processes SiO2熔体和玻璃形成过程的分子动力学建模
IF 0.7 4区 材料科学 Q4 MATERIALS SCIENCE, CERAMICS Pub Date : 2023-07-01 DOI: 10.1134/S1087659623600126
A. S. Mysovsky, A. S. Paklin

Molecular dynamics (MD) with ReaxFF potentials is used to study the melting process of quartz and cristobalite together with the amorphous structures obtained at different stages of melting by cooling the melt. The long-term preservation of an excess of eight-membered rings inherited from the crystalline phase is found in the quartz melts, while in the cristobalite melts, the similar preservation of six-membered rings is not observed. Thus, it can be stated that the quartz melts and glasses obtained from them have structural memory, in contrast to cristobalite melts. An increase in the number of four-membered rings with increasing temperature is revealed. A number of other features of the obtained amorphous structures, which we consider as models for glasses, are discussed.

利用ReaxFF电位的分子动力学(MD)研究了石英和方石英的熔融过程,并对熔融过程中不同阶段的非晶态结构进行了研究。在石英熔体中发现了从结晶相继承的过量八元环的长期保存,而在方英石熔体中,没有观察到类似的六元环的保存。因此,与方英石熔体相比,石英熔体和从中获得的玻璃具有结构记忆性。四元环的数目随温度的升高而增加。所获得的非晶结构的许多其他特征,我们认为是玻璃模型,讨论。
{"title":"Molecular Dynamics Modeling of SiO2 Melts and Glass Formation Processes","authors":"A. S. Mysovsky,&nbsp;A. S. Paklin","doi":"10.1134/S1087659623600126","DOIUrl":"10.1134/S1087659623600126","url":null,"abstract":"<p>Molecular dynamics (MD) with ReaxFF potentials is used to study the melting process of quartz and cristobalite together with the amorphous structures obtained at different stages of melting by cooling the melt. The long-term preservation of an excess of eight-membered rings inherited from the crystalline phase is found in the quartz melts, while in the cristobalite melts, the similar preservation of six-membered rings is not observed. Thus, it can be stated that the quartz melts and glasses obtained from them have structural memory, in contrast to cristobalite melts. An increase in the number of four-membered rings with increasing temperature is revealed. A number of other features of the obtained amorphous structures, which we consider as models for glasses, are discussed.</p>","PeriodicalId":580,"journal":{"name":"Glass Physics and Chemistry","volume":"49 3","pages":"269 - 280"},"PeriodicalIF":0.7,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"4031994","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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Glass Physics and Chemistry
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