4.7 Article

Structural rationalization of the microhardness trends of rare-earth aluminosilicate glasses: Interplay between the RE3+ field-strength and the aluminum coordinations

期刊

JOURNAL OF NON-CRYSTALLINE SOLIDS
卷 378, 期 -, 页码 163-167

出版社

ELSEVIER SCIENCE BV
DOI: 10.1016/j.jnoncrysol.2013.06.013

关键词

RE2O3-Al2O3-SiO2 glass; Microhardness; Aluminum coordinations; Structure-property relationships; Oxynitride glass

资金

  1. Swedish Research Council [VR-NT 2009-7551, 2010-4943]
  2. Faculty of Sciences at Stockholm University

向作者/读者索取更多资源

Many studies have sought to rationalize property/structure relationships in rare-earth (RE) bearing aluminosilicate oxide or oxynitride glasses. In a set of 48 RE2O3-Al2O3-SiO2 (RE = La, Y, Lu, Sc) glasses of widely spanning compositions and RE3+ cation field-strengths (CFS), we observe strong correlations between the microhardness, glass compactness, and the average coordination number of Al. We argue that the well-known microhardness elevation for increasing RE3+ CFS stems not primarily from the RE3+ ions themselves, as hitherto believed, but merely from a structure-strengthening by AlO5/AlO6 polyhedra that cross-link different glass-network segments. The high-coordination Al populations grow together with the RE3+ CFS. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved.

作者

我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。

评论

主要评分

4.7
评分不足

次要评分

新颖性
-
重要性
-
科学严谨性
-
评价这篇论文

推荐

Article Chemistry, Physical

Structural Role of Sodium in Borosilicate, Phosphosilicate, and Borophosphosilicate Glasses Unveiled by Solid-State NMR and MD Simulations

Yang Yu, Baltzar Stevensson, Mattias Eden

JOURNAL OF PHYSICAL CHEMISTRY C (2019)

Article Materials Science, Ceramics

A unified 23Na NMR chemical shift correlation with structural parameters in multicomponent silicate-based glasses

Yang Yu, Baltzar Stevensson, Mattias Eden

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2020)

Article Materials Science, Ceramics

Quantitative phase analyses of biomedical pyrophosphate-bearing monetite and brushite cements by solid-state NMR and powder XRD

Hua Guo, Michael Pujari-Palmer, Yang Yu, Baltzar Stevensson, Hakan Engqvist, Mattias Eden

CERAMICS INTERNATIONAL (2020)

Article Biochemistry & Molecular Biology

The Monetite Structure Probed by Advanced Solid-State NMR Experimentation at Fast Magic-Angle Spinning

Yang Yu, Baltzar Stevensson, Michael Pujari-Palmer, Hua Guo, Hakan Engqvist, Mattias Eden

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES (2019)

Article Biochemical Research Methods

Assessment of new symmetry-based dipolar recoupling schemes for homonuclear magnetization exchange between quadrupolar nuclei in two-dimensional correlation MAS NMR

Yang Yu, Philipp Keil, Baltzar Stevensson, Michael Ryan Hansen, Mattias Eden

JOURNAL OF MAGNETIC RESONANCE (2020)

Article Chemistry, Physical

Solid-State NMR Rationalizes the Bone-Adhesive Properties of Serine- and Phosphoserine-Bearing Calcium Phosphate Cements by Unveiling Their Organic/Inorganic Interface

Renny Mathew, Michael Pujari-Palmer, Hua Guo, Yang Yu, Baltzar Stevensson, Hakan Engqvist, Mattias Eden

JOURNAL OF PHYSICAL CHEMISTRY C (2020)

Article Chemistry, Physical

Structural Role and Spatial Distribution of Carbonate Ions in Amorphous Calcium Phosphate

Ozlen F. Yasar, Wei-Chih Liao, Baltzar Stevensson, Mattias Eden

Summary: The study investigated the local structures of amorphous calcium phosphate (ACP) phases with increasing carbonate contents using multinuclear H-1, C-13, Na-23, and P-31 solid-state nuclear magnetic resonance (NMR) experiments along with infrared (IR) spectroscopy. A model for carbonate incorporation into ACP was proposed, revealing the distribution of carbonate species in ACP regardless of the carbonate content. The research provided insights into the composition and spatial distribution of carbonate ions within the ACP structure.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Physical

The Carbonate and Sodium Environments in Precipitated and Biomimetic Calcium Hydroxy-Carbonate Apatite Contrasted with Bone Mineral: Structural Insights from Solid-State NMR

Ozlen F. Yasar, Wei-Chih Liao, Renny Mathew, Yang Yu, Baltzar Stevensson, Yihong Liu, Zhijian Shen, Mattias Eden

Summary: The study investigates the structure of carbonate species in bone mineral through MAS NMR and infrared spectroscopy experiments, revealing the replacement of hydroxyl and phosphate anions by carbonate anions in HCA lattice, as well as the presence of carbonate species in the amorphous surface layer of both synthetic and biogenic nanocrystalline HCA particles. The research highlights the similarities in chemical speciation of CO32- anions in different types of HCA phases and the lack of tissue aging effects in the local CO32- environments in bone tissue from beagle dog.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Chemistry, Physical

Refined Structures of O-Phospho-L-serine and Its Calcium Salt by New Multinuclear Solid-State NMR Crystallography Methods

Renny Mathew, Baltzar Stevensson, Mattias Eden

Summary: In this study, the structures of Pser and CaPser were refined using density functional theory calculations and validated against NMR-derived distances. The new distance-extraction procedure showed improved accuracy without the need for numerical spin-dynamics simulations. Isotropic chemical shifts obtained using DFT calculations matched well with experimental results, contributing valuable data on C-13 and P-31 chemical parameters for CaPser.

JOURNAL OF PHYSICAL CHEMISTRY B (2021)

Article Chemistry, Physical

Metadynamics Simulations of the pH-Dependent Adsorption of Phosphoserine and Citrate on Disordered Apatite Surfaces: What Interactions Govern the Molecular Binding?

Baltzar Stevensson, Mattias Eden

Summary: The study investigated the roles of citrate and phosphorylated proteins in bone mineralization, finding that they exhibit different characteristics and binding modes with the hydroxyapatite surface at different pH values. Phosphorylated proteins showed a stronger binding affinity to the (100) surface compared to the (001) surface. Citrate displayed similar adsorption affinities on different surfaces, while the surface adsorption of phosphorylated proteins was mainly influenced by the phosphate group.

JOURNAL OF PHYSICAL CHEMISTRY C (2021)

Article Materials Science, Ceramics

Exotic structural motifs in aluminosilicate glasses quantified by solid-state NMR and molecular dynamics simulations

Baltzar Stevensson, Mattias Eden

Summary: This review discusses evidence from advanced solid-state NMR experiments on AS glasses with high field-strength cations, particularly rare-earth metals, revealing new structural motifs. The re-analysis of experimental results on a large set of RE2O3-Al2O3-SiO2 glasses identifies composition-structure relationships and criteria for the presence of Al[4]-O-Al[4] linkages in AS glass structures.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2021)

Article Materials Science, Ceramics

Impact of the cation field strength on physical properties and structures of alkali and alkaline-earth borosilicate glasses

Peng Lv, Chunting Wang, Baltzar Stevensson, Yang Yu, Tieshan Wang, Mattias Eden

Summary: This study investigates the impact of the cation field strength on the structure and properties of borosilicate glasses. The results show that alkaline-earth metal cations Sr2+ and Ba2+ along with high-CFS La3+ species maximize the hardness and Young's modulus of the glasses. Different combinations of cations exhibit various composition-structure and CFS-property relationships.

CERAMICS INTERNATIONAL (2022)

Article Chemistry, Physical

Nuclear Magnetic Resonance and Metadynamics Simulations Reveal the Atomistic Binding of L-Serine and O-Phospho-L-Serine at Disordered Calcium Phosphate Surfaces of Biocements

Renny Mathew, Baltzar Stevensson, Michael Pujari-Palmer, Christopher S. Wood, Phillip R. . A. . Chivers, Christopher D. Spicer, Helene Autefage, Molly M. Stevens, Hakan Engqvist, Mattias Eden

Summary: Interactions between biomolecules and structurally disordered calcium phosphate (CaP) surfaces are crucial for bone mineralization, milk complex organization, and biomaterial structure-function relationships. The study reveals that these interactions are driven by electrostatic interactions and hydrogen bonding.

CHEMISTRY OF MATERIALS (2022)

Article Materials Science, Multidisciplinary

Mechanical, thermal, and structural investigations of chemically strengthened Na2O-CaO-Al2O3-SiO2 glasses

Stefan Karlsson, Renny Mathew, Sharafat Ali, Mart Paemurru, Johan Anton, Baltzar Stevensson, Mattias Eden

Summary: In this study, the thermal, mechanical, and structural properties of soda-lime-silicate glasses were investigated before and after K+-for-Na+ ion-exchange strengthening. The increase in Al2O3 content resulted in increased glass network polymerization and decreased compactness. The pristine glasses showed an increase in T(g), H, and E(r) with increasing Al2O3 content, while the chemically strengthened glasses exhibited a linear dependence. Solid-state NMR revealed the presence of AlO4 groups in both types of glasses. The CS glasses had lower K+-for-Na+ ion exchange ratio compared to the soda-lime-silicate glass. Differential thermal analysis of CS glasses showed a blurred T(g) and an exothermic step below T(g). The hardness of the CS glasses at low loads and n(M O-(2))/n(Al2O3) & AP; 1 suggested increased elastic energy recovery and glass compactness.

FRONTIERS IN MATERIALS (2022)

Article Chemistry, Physical

Improved reweighting protocols for variationally enhanced sampling simulations with multiple walkers

Baltzar Stevensson, Mattias Eden

Summary: In molecular dynamics simulations, reweighting is essential for recovering the unbiased system's ensemble averages. We present enhanced reweighting protocols for variational enhanced sampling (VES) simulations, using a recent reweighting method originally introduced in the metadynamics framework. These protocols can be implemented with either independent walkers or cooperative walkers.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2023)

Article Materials Science, Ceramics

Comparison of the effect of free volume fraction on the dielectric properties of polyethylene oxide bulk and thin film

Deniz Bozoglu, Sahin Yakut, Kemal Ulutas, Deniz Deger

Summary: Thin film polyethylene oxide, produced by the thermal evaporation technique, exhibits structural and property differences compared to bulk polyethylene oxide. The dielectric constant of polyethylene oxide thin film is 10 times greater than that of bulk polyethylene oxide. There is consistency among dielectric constants, activation energies, and free volume fractions for both thin film and bulk samples. Polyethylene oxide thin film is observed to be more brittle than bulk polyethylene oxide.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Orientation dependence of the nanocrystallization and magnetic behavior during annealing of the FINEMET alloy

Xiaozhen Fan, Zhuo Wang, Zheng Fang, Huiqun Ye, Jinju Zheng, Jianqiang Zhang, Yanjun Qin, Yao Zhai, Yanlong Miao, Zixiang Zhao, Can Yang, Jiajun He, Zhenghang Wei, Yunzhang Fang

Summary: The microscopic strain evolution and microstructural of FeCuNbSiB amorphous alloy samples were studied under both free and tensile stress annealing conditions. It was found that an amorphous-nanocrystalline structure was developed in both samples after annealing at 813 K, and the size of nanocrystals was limited by the applied stress.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Large-scale DFT calculations of multi-component glass systems (SiO2)0.70(Al2O3)0.13(XO)0.17 (X = Mg, Ca, Sr, Ba) : Accuracy of classical force fields

Atsushi Tanaka, Atsuki Saito, Takashi Murata, Ayako Nakata, Tsuyoshi Miyazaki

Summary: Although molecular dynamics (MD) simulation is a powerful tool for investigating the atomic-scale structures of complex materials, its reliable and accurate application to multi-component glass systems faces challenges due to limited force fields (FFs) and the complexity of chemical environments. This study demonstrates the feasibility of efficient and accurate large-scale density functional theory (DFT) calculations for multi-component glass systems. The evaluation of classical FFs based on the results of large-scale DFT calculations reveals low accuracy for non-bridging oxygen atoms, and differences in Si-O-Si angle distribution and electronic structure for X = Mg.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

In situ XRD and Raman study of the phase transition in V2O5 xerogels

Petr Shvets, Ksenia Maksimova, Aleksandr Goikhman

Summary: In this study, vanadium oxide xerogel samples were successfully synthesized through a liquid phase reaction and the interaction of films with water. The samples were thoroughly analyzed using X-ray diffraction and Raman spectroscopy, revealing the existence of two distinct phases. It was also discovered that previous misinterpretations regarding the high-pressure polymorph structure were due to the formation of a high-temperature phase. These findings highlight the potential for further refining and expanding the current structural models of vanadium oxide xerogel in future research efforts.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

The effect of the volume fraction of nanocrystals on the brittleness of Fe-based amorphous/nanocrystalline alloys simulated by molecular dynamics

Yiran Zhang, Jing Pang, Qingchun Xiang, Dong Yang, Yinglei Ren, Xiaoyu Li, Keqiang Qiu

Summary: The effect of the volume fraction of body-centered cubic (BCC) crystal on the room temperature brittleness of Fe-based amorphous nanocrystalline alloys was investigated. Molecular dynamics simulations were conducted to obtain seven model samples with different embedded BCC nanocrystal contents. The results showed a gradient decrease in the plasticity of the alloys with different nanocrystal contents.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

A micromechanical nested machine learning model for characterizing materials behaviors of bulk metallic glasses

Moustafa Sahnoune Chaouche, Hani K. Al-Mohair, Shavan Askar, Barno Sayfutdinovna Abdullaeva, Naseer Ali Hussien, Ahmed Hussien Alawadi

Summary: In this work, a novel micromechanical data-driven machine learning framework was proposed to characterize material parameters in bulk metallic glasses. The framework utilized nanoindentation simulations with Berkovich and spherical tips to compile a vast collection of data on material behavior in BMGs. The developed machine learning model efficiently predicted critical material properties and highlighted the importance of input feature weight functions.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Crystallization in Ga-Sb-Se glasses and influence of the Se content

Louisiane Verger, Vinuyan Ganesaratnam, Virginie Nazabal, Sebastien Chenu, Christophe Calers, David Le Coq, Laurent Calvez, Olivier Hernandez, Xiang-Hua Zhang

Summary: Crystallization in Ga, Sb, and Se glasses was studied, and a correlation between Se content, crystalline phases, and electrical conductivity was observed. The resulting glass-ceramics exhibited significantly higher conductivity compared to other Se-based glass-ceramics.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Silver tungstate-tellurite glass for radioactive iodine immobilization

Seong-Sik Shin, Ga-Yeong Kim, Byeonggwan Lee, Jae-Hwan Yang, Yeon-Su Son, Jung-Hoon Choi, Jae-Young Pyo, Ki Rak Lee, Hwan-Seo Park, Hyun Woo Kang

Summary: In this study, silver tungstate-tellurite glass with different loading of AgI was developed for immobilization of radioactive iodine. The effects of increasing the amount of AgI on the glass matrix were investigated. The leaching properties of all samples were evaluated, and it was found that the release of all elements satisfied the US regulation.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Magnetocaloric properties predicted by deep learning with compositional features for bulk metallic glasses

Chunghee Nam

Summary: This study demonstrates the prediction performance of a CNN regression model for the magnetic entropy changes and transition temperatures of bulk metallic glasses with magnetocaloric effects. The model achieved high prediction performance, as measured by the determination coefficient and root mean square error. The results showed good agreement with experimental values and reported results.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Structural study and physical properties of tellurite glasses containing lead bromide

A. Hosny, Y. M. Moustafa, G. El-Damrawi

Summary: In this study, crystalline glass ceramics were obtained directly from glasses using an ion exchange process between lead bromide and oxygen ions. The addition of lead bromide caused significant changes in the glass structure and the formation of specific crystalline phases.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Study of the influence of calcium fluoride on the bioactivity of boron-based glass

Luana Cristina Feitosa Alves, Jheimison Ferreira Gomes, Natacya Fontes Dantas, Maria Nayane Queiroz, Pablo Nabuco Portes, Francielle Sato, Nilma de Souza Fernandes, Karina Miyuki, Celso Vataru Nakamura, Alysson Steimacher, Franciana Pedrochi

Summary: This study evaluated the influence of CaF2 addition on the bioactivity of the samples. The results showed that the samples exhibited good bioactivity and cytocompatibility, making them suitable for biomedical applications.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Application of topological constraint theory to alkali borate and silicate glass systems

N. Keninger, S. Feller

Summary: The principles of Topological Constraint Theory (TCT) were used to study alkali borate and silicate glass systems. Structural models were developed based on experimental data and used to predict properties of the glass.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Stress-annealing induced quasistatic creep recovery in ZrCuAlNi metallic glass

Hao Wang, Chengliang Zhao, Chuntao Chang, Shengli Zhu, Zhankui Zhao

Summary: The relationship between the heterogeneous structure and structural relaxation in metallic glasses was explored by investigating the quasielastic and viscoelastic behavior of a Zr55Cu30Ni5Al10 metallic glass. Stress-annealing treatment was used to retain elastic strain energy, and a unique creep recovery phenomenon was observed during the reheating process. The Maxwell model was employed to qualitatively describe the mechanisms of elastic strain energy retention and release.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Mechanical property evaluation of thin film metallic glasses via molecular dynamics and finite element analyses

Sihyung Lee, Giyeol Han, Karuppasamy Pandian Marimuthu, Hyungyil Lee

Summary: This study presents a method for extracting FVM parameters of Zr-based TFMG using MD and FEA, and validates the method through simulation and experiments.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)

Article Materials Science, Ceramics

Effect of excitation and doping concentration on the emission color of a fluorophosphate glass doped with Tb3+and Eu3+

Nedra Saad, Mohamed Haouari, Mayssa Ibrahim, Noura Amamou

Summary: In this work, we investigated the optical properties of a fluorophosphate glass system doped with Tb3+ and Eu3+ ions. We found that the emitted light can be tuned by changing the doping concentration, excitation wavelength, or excitation power, which is important for the design of solid-state lighting sources.

JOURNAL OF NON-CRYSTALLINE SOLIDS (2024)