Journal of Non-crystalline Solids最新文献

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Structural and dynamical properties of two dimensional disordered metal chalcogenides AB (A = Zn, Cd; B = S, Se): A classical molecular dynamic study 二维无序金属铬化物 AB（A = Zn、Cd；B = S、Se）的结构和动力学特性：经典分子动力学研究

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-10-01 DOI: 10.1016/j.jnoncrysol.2024.123236

Hidayat Ullah Khan , F. Inam , Altaf Karim , Arshad Saleem Bhatti

In recent years, the synthesis of two-dimensional (2D) materials, particularly the crystalline and disordered phases of 2D transition metal chalcogenides (TMCs), has gained considerable attention due to their wider electronic band gaps. This distinctive feature is pivotal in shaping their potential applications in solar cells, sensors, field-effect transistors (FETs), and photocatalysis for water decomposition. In the present study, we report molecular dynamics simulation of 2d disordered configuration of ZnX and CdX (X: S, Se) compounds using the Stillinger–Weber potential. We have explored their structural features by calculating their radial distribution functions and ring statistics. These systems are thermodynamically stable. The disordered network with numerous voids in these compounds play a pivotal role in lowering their melting temperature compared to their 2D crystalline counterparts, which falls within the range of 600 K to 700 K. The phonon density of states for all these systems shows a higher number of lower frequency (acoustic) modes than optical modes, which is understandably due to the presence of open regions and 2-fold sites in such systems.

近年来，二维（2D）材料，特别是二维过渡金属掺杂物（TMCs）的晶体和无序相的合成，因其较宽的电子带隙而备受关注。这一显著特点对它们在太阳能电池、传感器、场效应晶体管（FET）和用于水分解的光催化等领域的潜在应用至关重要。在本研究中，我们利用 Stillinger-Weber 势对 ZnX 和 CdX（X：S，Se）化合物的 2d 无序构型进行了分子动力学模拟。我们通过计算它们的径向分布函数和环统计来探索它们的结构特征。这些体系在热力学上是稳定的。与二维晶体对应物相比，这些化合物中含有大量空隙的无序网络在降低其熔化温度方面发挥了关键作用，熔化温度在 600 K 到 700 K 之间。所有这些体系的声子状态密度都显示出较多的低频（声学）模式，而不是光学模式，这可以理解为是由于这些体系中存在开放区域和二折位点。

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引用次数: 0

Abnormal indentation behavior of amorphous/crystalline dual-phase Mg alloys: A molecular dynamics simulation 非晶/晶体双相镁合金的异常压痕行为：分子动力学模拟

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-10-01 DOI: 10.1016/j.jnoncrysol.2024.123241

Y.W. Wang , H.Y. Song

The effect of Y concentration, model size, and indenter radius on the solid-state amorphization and mechanical behavior of the amorphous/crystalline (MgCu)_100-_xY_x/Mg dual-phase Mg alloys under nanoindentation is investigated by molecular dynamics simulation. The results indicate that the plastic deformation of the alloys with lower Y concentration is mainly dominated by dislocation slip, while that of the alloys with higher Y concentration is mainly solid-state amorphization. It is worth noting that when the Y concentration in the amorphous phase exceeds a critical value, the abnormal phenomenon occurs in the stage of plastic deformation, that is, the indentation force of the alloys decreases with increasing indentation depth. The results show that the alloys containing high Y concentrations in the amorphous phase exhibit solid-state amorphization near the indenter, which is attributed to the presence of Y atoms promoting a significant increase in the temperature of the amorphous phase during indentation.

通过分子动力学模拟研究了Y浓度、模型尺寸和压头半径对纳米压痕下非晶/晶态（MgCu）100-xYx/Mg双相镁合金的固态非晶化和力学行为的影响。结果表明，Y 浓度较低的合金的塑性变形主要是位错滑移，而 Y 浓度较高的合金的塑性变形主要是固态非晶化。值得注意的是，当非晶相中的 Y 浓度超过临界值时，塑性变形阶段会出现异常现象，即合金的压痕力随压痕深度的增加而减小。结果表明，非晶相中含有高浓度 Y 的合金在压头附近表现出固态非晶化，这是由于 Y 原子的存在促使非晶相的温度在压痕过程中显著升高。

引用次数: 0

Evolution of activation energy for boron dissolution in the borosilicate glass during the initial leaching stage 硼硅酸盐玻璃中硼溶解活化能在初始浸出阶段的变化

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-29 DOI: 10.1016/j.jnoncrysol.2024.123244

Kai Bai , Xiaofen Chen , Yuhe Pan , Zhaoxuan Jin , Buyun Zhang , Yuchuan Wang , Peng Lv , Tieshan Wang , Haibo Peng

Borosilicate glass is widely used for immobilizing high-level radioactive waste. In this study, two types of borosilicate glasses, Na-borosilicate and Zr-Na-borosilicate, were subjected to leaching within a temperature range of 50–90 °C, at 10 °C intervals. The rate of boron consumption was measured by Inductively Coupled Plasma Optical Emission Spectrometer (ICP-OES) and Fourier-Transform infrared spectroscopy (FTIR) techniques, and the boron activation energy was determined through the Arrhenius equation. The boron activation energies for Na-borosilicate and Zr-Na-borosilicate glasses are approximately 46 kJ/mol and 42 kJ/mol, respectively. The activation energy, which FTIR calculated, was consistent with that obtained by ICP-OES during the initial leaching time and decreased as the leaching time increased. The decrease in activation energy of boron is because the [BO₃] structure was replaced by molecular water. The FTIR method offers an alternative approach for calculating the boron activation energy and contributes to understanding the leaching mechanism in the initial leaching stage.

硼硅酸盐玻璃被广泛用于固定高放射性废物。在这项研究中，两种类型的硼硅酸盐玻璃（Na-硼硅酸盐和 Zr-Na 硼硅酸盐）在 50-90 °C 的温度范围内，以 10 °C 的间隔进行浸出。通过电感耦合等离子体光学发射光谱（ICP-OES）和傅立叶变换红外光谱（FTIR）技术测量了硼的消耗速率，并通过阿伦尼乌斯方程确定了硼的活化能。Na 硼硅酸盐玻璃和 Zr-Na 硼硅酸盐玻璃的硼活化能分别约为 46 kJ/mol 和 42 kJ/mol。傅立叶变换红外光谱仪计算出的活化能与 ICP-OES 在初始浸出时间获得的活化能一致，并随着浸出时间的延长而降低。硼活化能的降低是因为[BO3]结构被分子水所取代。傅立叶变换红外光谱法为计算硼活化能提供了另一种方法，有助于了解初始浸出阶段的浸出机制。

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引用次数: 0

Magnesium borate-glasses for biomedical application: Physicochemical and in vitro bioactive properties, antibacterial activity and cell viability 用于生物医学的硼酸镁玻璃：理化和体外生物活性特性、抗菌活性和细胞活力

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-28 DOI: 10.1016/j.jnoncrysol.2024.123239

Maria N. Queiroz , Taís S. Morais , Tatielle G. Dias , Jaqueline D.S. Barros , Richard P. Dutra , Aramys S. Reis , Alan S. de Menezes , Alysson Steimacher , Franciana Pedrochi

Borate bioactive glasses doped with magnesium oxide (MgO) were synthetized by melt-quenching method and evaluated their physicochemical and in vitro bioactive properties. The glasses were characterized by volumetric density, DTA, XRD and FTIR techniques. In vitro bioactivity was evaluated by SBF immersion test. Cytocompatibility tests were performed on RAW-247 murine macrophage cells. Antibacterial activity was evaluated by the agar disk diffusion method. The XRD results confirm the amorphous nature of the glasses. FTIR analysis showed that the MgO addition modifies the glass network, causing changes in the volumetric density, molar volume, and thermal properties. The in vitro bioactivity was confirmed by XRD, FTIR, and SEM-EDS analyses; all samples showed the formation of biological apatites. All samples are non-cytotoxic and presented good antibacterial activity against S. aureus and P. aeruginosa bacteria. Therefore, all samples are good candidates for biomedical applications, mainly in bone regeneration.

采用熔融淬火法合成了掺杂氧化镁（MgO）的硼酸盐生物活性玻璃，并对其物理化学和体外生物活性特性进行了评估。通过体积密度、DTA、X 射线衍射和傅立叶变换红外技术对玻璃进行了表征。体外生物活性通过 SBF 浸泡测试进行评估。在 RAW-247 鼠巨噬细胞上进行了细胞相容性测试。抗菌活性通过琼脂盘扩散法进行评估。XRD 结果证实了玻璃的无定形性质。傅立叶变换红外分析表明，氧化镁的加入改变了玻璃网络，导致体积密度、摩尔体积和热性能发生变化。X射线衍射、傅立叶变换红外和扫描电镜-电子显微镜分析证实了体外生物活性；所有样品都显示形成了生物磷灰石。所有样品均无细胞毒性，对金黄色葡萄球菌和绿脓杆菌具有良好的抗菌活性。因此，所有样品都是生物医学应用（主要是骨再生）的理想候选材料。

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引用次数: 0

Plastic crystal as a plasticizer for enhancing Li+ ion conductivity in PMMA–LiTf polymer electrolyte 在 PMMA-LiTf 聚合物电解质中用作增塑剂以增强 Li+ 离子导电性的塑料晶体

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-27 DOI: 10.1016/j.jnoncrysol.2024.123243

More Amit Arvind Sunita, B. Sundaresan, S. Jeya

In this work, plastic crystal polymer electrolytes (PCPE) composed of polymethyl methacrylate (PMMA), lithium trifluoromethanesulfonate (LiTf), and succinonitrile (SN) were prepared using the solution casting method. The concentration of the plastic crystal SN was varied from 2 wt% to 20 wt%. The ionic conductivity of the PCPEs was measured at room temperature, with a maximum value of 5.75×10⁻⁵ S/cm observed for the PCPE with 10 wt% SN. An increase in the amorphous nature of the PCPE was noted from X-ray diffraction analysis, attributed to the interactions among PMMA, LiTf, and SN. FTIR analysis confirmed the presence of interactions among the components in the samples. A higher dielectric constant was obtained for the PCPE with 10 wt% SN. Dielectric tangent analysis revealed improved salt dissolution at higher concentrations of SN (20 wt%). The thermal stability of the PCPEs was also enhanced with the addition of SN.

本研究采用溶液浇铸法制备了由聚甲基丙烯酸甲酯（PMMA）、三氟甲磺酸锂（LiTf）和琥珀腈（SN）组成的塑晶聚合物电解质（PCPE）。塑料晶体 SN 的浓度从 2 wt% 到 20 wt% 不等。在室温下测量了 PCPE 的离子电导率，观察到含 10 wt% SN 的 PCPE 的最大值为 5.75×10-5 S/cm。通过 X 射线衍射分析发现，PCPE 的无定形性质有所增加，这归因于 PMMA、LiTf 和 SN 之间的相互作用。傅立叶变换红外分析证实了样品中各成分之间存在相互作用。含有 10 wt% SN 的 PCPE 的介电常数更高。介电正切分析表明，SN 浓度越高（20 wt%），盐的溶解性越好。加入 SN 后，PCPE 的热稳定性也得到了提高。

引用次数: 0

The structural and electronic configuration of an amorphous silica surface, from its liquid to glassy state 无定形二氧化硅表面从液态到玻璃态的结构和电子构型

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-27 DOI: 10.1016/j.jnoncrysol.2024.123235

Luis Alejandro Salas-Hernández , Guadalupe Lopez-Laurrabaquio , Juan Martín Montejano-Carrizales , Alberto Hernández-García , María Eufemia Fernández-García , Edgar Omar Castrejón-González

Through classical molecular dynamics computational simulations, the surface of amorphous silica (vitreous silica) was generated for a system comprising 64 SiO₂ molecules (192 atoms) via the classical three-body glass potential. Starting from the liquid state of silica at 3400 K, it was cooled in three different ways at intervals of 200, 400, and 2000 K, with a cooling rate of 4.4 K/ps and establishing relaxation at intermediate temperatures, yielding three groups of surfaces from 3400 to 1400 K. Subsequently, these systems underwent sudden cooling from 1400 to 300 K via the Andersen and Nosé‒Hoover thermostats, followed by relaxation at 300 K via a microcanonical ensemble (NVE constant). Each surface that underwent relaxation was analyzed through ab initio molecular dynamics for the following three physical properties, which are temperature dependent. The average electric charges of oxygen and silicon. Microstructures on the outermost part of the surface were observed and comprised nonbridging oxygen atoms, undercoordinated silicon, and N-membered rings (3 ≤ N ≤ 5). The radial distribution functions were analyzed for all surfaces. Below 2000 K, a type of freezing is observed in all the structures because of the glass transition. All analyses were performed at zero pressure.

通过经典的分子动力学计算模拟，在一个由 64 个二氧化硅分子（192 个原子）组成的系统中，通过经典的三体玻璃势生成了无定形二氧化硅（玻璃状二氧化硅）的表面。从开氏 3400 度的液态二氧化硅开始，以每秒 4.4 K 的冷却速度，在开氏 200 度、400 度和 2000 度之间以三种不同的方式进行冷却，并在中间温度建立弛豫，产生了开氏 3400 度至 1400 度的三组表面。随后，这些系统通过安德森恒温器和诺塞-胡佛恒温器经历了开氏 1400 度至 300 度的骤冷，然后在开氏 300 度时通过微观规范集合（NVE 常量）进行弛豫。每个经过弛豫的表面都通过 ab initio 分子动力学分析了以下三个与温度有关的物理特性。氧和硅的平均电荷。观察了表面最外层的微结构，包括非杂化氧原子、欠配位硅和 N 元环（3 ≤ N ≤ 5）。对所有表面的径向分布函数进行了分析。开氏 2000 度以下时，由于玻璃化转变，所有结构都会出现冻结现象。所有分析均在零压力下进行。

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引用次数: 0

Impact of MgO-ZnO substitution on nucleation of aluminosilicate glasses 氧化镁-氧化锌替代物对铝硅酸盐玻璃成核的影响

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-27 DOI: 10.1016/j.jnoncrysol.2024.123240

Wenzeng Wang , Shujiang Liu , Zhigang Yin , Renzheng Sun , Juncheng Zhou , Yuebo Hu

The nucleation mechanisms is of technically interest and important in glass-ceramics production. Here we investigate the nucleation behaviors of NiO-doped MgO-Al₂O₃-SiO₂ and ZnO-Al₂O₃-SiO₂ glasses. It is found that crystallization tends to takes place on the surface and the interior of glasses for the former and the latter, respectively. The origin of different nucleation behavior is studied by comparing aluminum coordination, configurational entropy and rheological properties of the glasses. The substitution of MgO by ZnO leads to increase of tetrahedral aluminum concentration, and decrease of configurational entropy above glass transition temperature, in particular, the latter is closely related to volume nucleation. In addition, the qualitative comparison of thermodynamic and kinetic barriers of steady-state nucleation rate of two glasses indicates that ZnO-bearing aluminosilicate glass possesses higher diffusivity and lower critical nucleus size, which favoring volume nucleation.

成核机制在玻璃陶瓷生产中具有重要的技术意义。在此，我们研究了掺杂氧化镍的氧化镁-Al2O3-二氧化硅玻璃和氧化锌-Al2O3-二氧化硅玻璃的成核行为。研究发现，前者和后者的结晶分别倾向于发生在玻璃的表面和内部。通过比较玻璃的铝配位、构型熵和流变特性，研究了不同成核行为的起源。氧化锌取代氧化镁会导致四面体铝浓度的增加，以及玻璃转化温度以上构型熵的降低，尤其是后者与体积成核密切相关。此外，两种玻璃稳态成核率的热力学和动力学障碍的定性比较表明，含 ZnO 的铝硅酸盐玻璃具有更高的扩散率和更低的临界晶核尺寸，有利于体积成核。

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引用次数: 0

Influence of Nb2O5 on the luminescent and structural properties of nanostructured phosphate glasses doped with RE3+ ions Nb2O5 对掺杂 RE3+ 离子的纳米结构磷酸盐玻璃的发光特性和结构特性的影响

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-25 DOI: 10.1016/j.jnoncrysol.2024.123232

Luiz P. Silva Neto , Nilmar Camilo , José C. Filho , Viviane Pilla , Luana E.S. Silva , Noelio O. Dantas , Acácio A. Andrade

Niobium pentoxide (Nb₂O₅) in glasses doped with RE³⁺ ions has garnered significant interest in developing luminescent materials for optical devices. This study explores a phosphate glass nanostructured with CdS and doped with Nd³⁺ and Eu³⁺ ions, focusing on the impact of Nb₂O₅ addition. Using optical absorption, photoluminescence (PL), time–resolved photoluminescence, and Raman Scattering, the structural and luminescent properties were characterized. Nb₂O₅ was found to significantly influence the matrix, acting as a network–forming agent, and reducing phonon energy from ∼1060 to 900 cm^-1. Structural changes were also evidenced by an increase in the asymmetric ratio of Eu³⁺ ions from ∼5 to 8. PL decay curves indicated Nd³⁺ ions distributed across sites with different symmetries, with Nb₂O₅ reducing the lifetime of the ⁴F_3/2 level from 337 to 282 μs. The findings demonstrate that Nb₂O₅ can modulate the structural and luminescent properties of phosphate glass, making it a promising for advanced photoluminescent materials.

在玻璃中掺杂 RE3+ 离子的五氧化二铌（Nb2O5）在开发用于光学设备的发光材料方面引起了极大的兴趣。本研究探讨了一种采用 CdS 并掺杂 Nd3+ 和 Eu3+ 离子的纳米结构磷酸盐玻璃，重点关注 Nb2O5 添加的影响。利用光学吸收、光致发光（PL）、时间分辨光致发光和拉曼散射对其结构和发光特性进行了表征。研究发现，Nb2O5 对基质有显著影响，它是一种网络形成剂，并能将声子能量从 1060 cm-1 降低到 900 cm-1。Eu3+ 离子的不对称比例从 5 增加到 8，也证明了结构的变化。聚光衰变曲线表明 Nd3+ 离子分布在不同对称性的位点上，Nb2O5 使 4F3/2 电平的寿命从 337 μs 缩短到 282 μs。研究结果表明，Nb2O5 可以调节磷酸盐玻璃的结构和发光特性，因此有望成为一种先进的光致发光材料。

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引用次数: 0

Characterization of the α-relaxation and gel-like dynamics in mixed network forming (GeO2)x(NaPO3)100-x glass melts by photon correlation spectroscopy 通过光子相关光谱分析形成混合网络的 (GeO2)x(NaPO3)100-x 玻璃熔体中的α-松弛和凝胶状动力学特征

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-24 DOI: 10.1016/j.jnoncrysol.2024.123237

David L. Sidebottom

Dynamic light scattering investigations of the

α

-relaxation in network-forming (GeO₂)_x(NaPO₃)_100-x glass melts is reported for x = 0 to 40 mol% GeO₂. Addition of GeO₂ results in an increased density of bridging oxygen bonds. This monotonically increases the glass transition temperature but generates complex changes to the glass forming fragility which initially decreases with increasing GeO₂ but increases again at higher GeO₂ contents. A resolution to this odd fragility behavior is obtained by applying a coarse-graining procedure used previously in sodium germanate melts to arrive at a topological network connectivity for which fragility exhibits a universal dependence. Also observed in the light scattering measurements is a secondary relaxation, several orders of magnitude slower than that of the

α

-relaxation, which we tentatively attribute to gel-like anomalous diffusion of Ge crosslinks formed between phosphate chains.

报告了对成网 (GeO2)x(NaPO3)100-x 玻璃熔体中 x = 0 至 40 mol% GeO2 的α-松弛的动态光散射研究。加入 GeO2 会导致桥接氧键密度增加。这单调地提高了玻璃转变温度，但对玻璃形成的脆性产生了复杂的变化，最初随着 GeO2 的增加而降低，但在 GeO2 含量较高时又会增加。通过应用以前在锗酸钠熔体中使用的粗粒化程序，可以解决这种奇怪的脆性行为，从而获得拓扑网络连接，使脆性表现出普遍的依赖性。在光散射测量中还观察到二次弛豫，其速度比 α 弛豫慢几个数量级，我们暂时将其归因于磷酸盐链之间形成的 Ge 交联的凝胶状异常扩散。

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引用次数: 0

Studies on synthesis and properties of zinc doped cesium iron phosphate glasses 掺锌磷酸铯铁玻璃的合成与性能研究

IF 3.2 3区材料科学 Q1 MATERIALS SCIENCE, CERAMICS

Journal of Non-crystalline Solids

Pub Date : 2024-09-21 DOI: 10.1016/j.jnoncrysol.2024.123233

Jinimol Joy , R. Raja Madhavan , Sujoy Sen , D. Sujish , R. Kumaresan , Kitheri Joseph

The effect of doping of zinc oxide on the structural and thermal properties of cesium loaded iron phosphate glass has been studied. The composition of glasses prepared for the present study is xZnO–20Cs₂O–(32–0.4x) Fe₂O₃–(48–0.6x) P₂O₅ with x = 0–15 (mol%) wherein Fe/P ratio remains 0.67. Glasses were synthesized using conventional melt quenching technique and were characterized by XRD, DTA, Raman and FTIR spectroscopy. All the glasses showed X-ray amorphous except x = 15 mol% ZnO. Chemical durability of the glasses was studied by PCT-B. The addition of cesium in pristine IPG decreased the thermal stability. Doping of 2.5 mol% ZnO marginally increased the thermal stability and chemical durability compared to 20 mol% Cs loaded IPG. Further addition of ZnO in cesium loaded IPG resulted in slow depolymerization of pyrophosphate network. All the glasses exhibited a low Cs leach rate in the order of 10^–6 g/cm².day.

研究了氧化锌掺杂对磷酸铁铯玻璃的结构和热性能的影响。本研究制备的玻璃成分为 xZnO-20Cs2O-(32-0.4x) Fe2O3-(48-0.6x) P2O5，其中 x = 0-15（mol%），Fe/P 比值为 0.67。玻璃采用传统的熔体淬火技术合成，并通过 XRD、DTA、拉曼和傅立叶变换红外光谱进行表征。除 x = 15 mol% ZnO 外，所有玻璃都呈现 X 射线无定形。通过 PCT-B 研究了玻璃的化学耐久性。在原始 IPG 中添加铯会降低热稳定性。与铯含量为 20 摩尔% 的 IPG 相比，掺杂 2.5 摩尔% ZnO 稍微提高了热稳定性和化学耐久性。在铯负载 IPG 中进一步添加氧化锌会导致焦磷酸网络缓慢解聚。所有玻璃的铯浸出率都很低，约为 10-6 g/cm2.天。

引用次数: 0

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