Journal of Non-crystalline Solids最新文献_第3页

A comparative study on the structure and properties in the Cu-Zr system based on the combination of machine learning force field and molecular dynamics

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-09 DOI: 10.1016/j.jnoncrysol.2025.123486

Lidong You , Zhilin Long , Yong Pei , Yuxuan Cui , Rutong Wan

{"title":"A comparative study on the structure and properties in the Cu-Zr system based on the combination of machine learning force field and molecular dynamics","authors":"Lidong You , Zhilin Long , Yong Pei , Yuxuan Cui , Rutong Wan","doi":"10.1016/j.jnoncrysol.2025.123486","DOIUrl":"10.1016/j.jnoncrysol.2025.123486","url":null,"abstract":"<div><div>This paper systematically studies the structure and related properties of the Cu-Zr metallic glass system at the atomic scale using a combination of machine learning and molecular dynamics simulations, revealing the structural origins of the excellent glass-forming ability, mechanical properties, and thermal stability of Cu50Zr50 metallic glass. Initially, the most stable CuxZr100-x (x = 20, 50, 65, 80) system is obtained by compositional screening and optimization. Subsequently, the underlying mechanism by which Cu concentration regulates the related properties was revealed by analyzing the variations in the radial distribution function g(r), the distribution of Voronoi polyhedral content, the distribution characteristics of interatomic bond angles, and the intrinsic correlation between electronic structure and mean squared displacement. To conclude, Cu50Zr50 has the structure with the optimal glass-forming ability in the binary Cu-Zr metallic glass system, and the paper provides a reference for the design and optimization of other metallic glasses.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"657 ","pages":"Article 123486"},"PeriodicalIF":3.2,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577860","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Effect of porous structural characteristics on the thermal conductivity of mesoporous silica by combined molecular dynamics and lattice dynamics methods

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-09 DOI: 10.1016/j.jnoncrysol.2025.123495

Chao Huang, Liu Cui, Gaosheng Wei, Meiyang Xu, Yu Cheng, Xiaoze Du

{"title":"Effect of porous structural characteristics on the thermal conductivity of mesoporous silica by combined molecular dynamics and lattice dynamics methods","authors":"Chao Huang, Liu Cui, Gaosheng Wei, Meiyang Xu, Yu Cheng, Xiaoze Du","doi":"10.1016/j.jnoncrysol.2025.123495","DOIUrl":"10.1016/j.jnoncrysol.2025.123495","url":null,"abstract":"<div><div>Tuning the thermal performance of mesoporous silica is an essential developmental route for its engineering applications. The effect of porous structure on thermal behavior was investigated based on the combination of the advantages of molecular dynamics in simulating microstructural morphology and lattice dynamics in revealing physical insights in this study. The heat conduction mechanism within mesoporous silica was further revealed from the perspective of vibrational mode properties by analyzing the participation ratio, eigenmode spatial distribution and mean free path of heat carriers. The results show that the thermal conductivity of mesoporous silica can be precisely tailored by the simultaneous engineering of porosity, mesopore size, neck diameter and pore distribution. The effect of hydroxyl group passivation on heat transfer within mesoporous silica can be negligible at room temperature. The heat carriers in mesoporous silica undergo stronger localization process and more scattering effects with increasing pore size.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"657 ","pages":"Article 123495"},"PeriodicalIF":3.2,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577952","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Effect of carbon addition on CuZr-based amorphous thin film under tension: Insights from molecular dynamics simulations

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-08 DOI: 10.1016/j.jnoncrysol.2025.123480

X.C. Han, J. Li

引用次数: 0

Low-temperature graphitization of nickel-containing carbon xerogels facilitated by the presence of citric acid and ethylene glycol in the resorcinol-formaldehyde precursor

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-08 DOI: 10.1016/j.jnoncrysol.2025.123487

Grigory B. Veselov , Yury V. Shubin , Aleksey A. Vedyagin

{"title":"Low-temperature graphitization of nickel-containing carbon xerogels facilitated by the presence of citric acid and ethylene glycol in the resorcinol-formaldehyde precursor","authors":"Grigory B. Veselov , Yury V. Shubin , Aleksey A. Vedyagin","doi":"10.1016/j.jnoncrysol.2025.123487","DOIUrl":"10.1016/j.jnoncrysol.2025.123487","url":null,"abstract":"<div><div>Carbon xerogels containing various metals are in demand for multiple applications, including electrocatalysis and energy storage systems. Nickel-containing organic xerogels were prepared via a one-pot approach based on sol-gel technology with the addition of citric acid and ethylene glycol during the polycondensation stage. The samples were characterized by several methods, including low-temperature nitrogen adsorption, X-ray diffraction analysis, Raman spectroscopy, and transmission electron microscopy. The pyrolysis of organic xerogels was studied by temperature-programmed carbonization. As found, the pyrolysis procedure performed at temperatures of 800 °C and above resulted in the appearance of partially graphitized carbon xerogels. Partial graphitization of nickel-doped carbon xerogels at Ni content of 2.5 % and such a low temperature as 800 °C is reported for the first time. The specific surface area of the prepared materials exceeded 560 m2/g. Nickel species of 10–100 nm in size were found to be evenly distributed within the carbon matrix.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"657 ","pages":"Article 123487"},"PeriodicalIF":3.2,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143577857","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

The photosensitivity and its microstructural origin of Ge-doped silica fiber: Effect of H2 content

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-07 DOI: 10.1016/j.jnoncrysol.2025.123478

Yichong Chen , Xin Li , Yafei Wang , Mingjun Zhao , Chongyun Shao , Chunlei Yu , Lili Hu

{"title":"The photosensitivity and its microstructural origin of Ge-doped silica fiber: Effect of H2 content","authors":"Yichong Chen , Xin Li , Yafei Wang , Mingjun Zhao , Chongyun Shao , Chunlei Yu , Lili Hu","doi":"10.1016/j.jnoncrysol.2025.123478","DOIUrl":"10.1016/j.jnoncrysol.2025.123478","url":null,"abstract":"<div><div>Hydrogen (H2) loading has been widely used to enhance the photosensitivity of germanium-doped fibers (GDF). However, the photosensitivity enhancement mechanism via H2-loading remains unclear. In this work, GDF was prepared using modified chemical vapor deposition (MCVD) method. H2-loading treatment is carried out on Ge-doped silica glass and fiber using high-pressure autoclave. A 248 nm KrF excimer laser was used to expose Ge-doped silica glass and fiber with or without H2 loading. The influence of H2 content on the photosensitivity of GDF was studied during the FBG inscription process, and the influence mechanism was revealed from the atomic level microscale. The evolution of H2 content-dependent color centers caused by 248 nm laser irradiation and their characteristics in GDF core glasses was identified through photoluminescence (PL), radiation induced absorption (RIA), electron paramagnetic resonance (EPR) and other methods. The results showed that the Ge-ODCs content in the Ge-doped silica with H2-loading decreased significantly after 248 nm laser irradiation, producing much more Ge(1), Ge-E ', H(II) color centers than the glass without H2, but no Ge(2) was generated. The generation of Ge-E' was significantly enhanced in the presence of H(II). This work visually demonstrated the effect of H2 loading on the enhancement of photosensitivity and further revealed H2 significantly accelerated the rate of color center conversion.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"656 ","pages":"Article 123478"},"PeriodicalIF":3.2,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562360","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Thermal stability and crystallization kinetics of Sb doped InSe alloys for phase change memory applications

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-06 DOI: 10.1016/j.jnoncrysol.2025.123479

Diksha Thakur , Shobhna Chaudhary , Vir Singh Rangra

{"title":"Thermal stability and crystallization kinetics of Sb doped InSe alloys for phase change memory applications","authors":"Diksha Thakur , Shobhna Chaudhary , Vir Singh Rangra","doi":"10.1016/j.jnoncrysol.2025.123479","DOIUrl":"10.1016/j.jnoncrysol.2025.123479","url":null,"abstract":"<div><div>Bulk samples of In0.1Se0.9-xSbx (0 ≤ x ≤ 0.24) were synthesized using the conventional melt-quenching technique. In this study, the effect of Sb doping and heating rates on thermal parameters such as glass transition temperature (Tg), peak crystallization temperature (Tp), and melting temperature (Tm) were analyzed via non-isothermal differential scanning calorimetry (DSC). Various thermal stability parameters such as ΔT, Kgl, H, S and Trg were calculated using these characteristic temperatures. Among all the studied samples, x = 0.04 exhibited the highest thermal stability, as indicated by the largest ΔT and thermal stability factors (H and S). Glass transition (Eg) and crystallization activation energies (Ec) were calculated using multiple approaches, revealing that x = 0.24 had the lowest glass transition activation energy, suggesting higher atomic mobility. The crystallization kinetics was studied using Kissinger, Mahadevan, Augis & Bennett and Matusita approaches. Crystallization activation energy (Ec) is a critical parameter for phase-change memory (PCM) applications. The calculated values of Ec suggested that x = 0.04, with the highest Ec, is well-suited for long-term data storage. Furthermore, Avrami index and growth dimension analyses showed one-dimensional crystallization for most compositions, with exceptions for x = 0 and x = 0.04 (three-dimensional). These findings highlight the tunable thermal and crystallization properties of Sb-doped InSe alloys, making them promising candidates for PCM and multilevel memory applications.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"656 ","pages":"Article 123479"},"PeriodicalIF":3.2,"publicationDate":"2025-03-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143562359","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Revealing structural evolution during stress relaxation in metallic glass by nanoindentation and molecular dynamic simulation

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-05 DOI: 10.1016/j.jnoncrysol.2025.123483

Yizhou Liu , Yanhuai Ding , Boyuan Yin , Meng Gao , Fu Xu

引用次数: 0

Probing the high-pressure densification of amorphous silica nanomaterials using SBA-15: An investigation into the paradoxical nature of the first sharp diffraction peak

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-04 DOI: 10.1016/j.jnoncrysol.2025.123448

Michael R. Bull , Rachel C. Huber , Ping Yu , Tanner J Finney , Noah Felvey , Paul Chow , Yuming Xiao , Tonya L. Kuhl , Erik B. Watkins

{"title":"Probing the high-pressure densification of amorphous silica nanomaterials using SBA-15: An investigation into the paradoxical nature of the first sharp diffraction peak","authors":"Michael R. Bull , Rachel C. Huber , Ping Yu , Tanner J Finney , Noah Felvey , Paul Chow , Yuming Xiao , Tonya L. Kuhl , Erik B. Watkins","doi":"10.1016/j.jnoncrysol.2025.123448","DOIUrl":"10.1016/j.jnoncrysol.2025.123448","url":null,"abstract":"<div><div>The densification and X-ray scattering of mesoporous silica (SBA-15) were measured simultaneously under gigapascal (GPa) pressures. The results are compared to previous work on amorphous silica (aSiO2) and demonstrate the feasibility of measuring the densification of aSiO2 nanomaterials with small angle X-ray scattering (SAXS) in-situ in a diamond anvil cell. Compared to fused silica, the position of the SBA-15 first sharp diffraction peak (FSDP) is 7 times more sensitive to pressure and has a transition in its pressure dependance at a lower pressure (∼2 GPa vs. ∼13 GPa). SBA-15 has two densification regimes, low-density amorphous and high-density amorphous, which have equations of state comparable to low-density amorphous and high-density amorphous fused silica. The transition between these two regimes occurs at a lower pressure than for fused silica (∼1.5 GPa vs. ∼13 GPa). The results suggest that there is no direct relationship between the FSDP position and the aSiO2 density during compression.</div></div>","PeriodicalId":16461,"journal":{"name":"Journal of Non-crystalline Solids","volume":"656 ","pages":"Article 123448"},"PeriodicalIF":3.2,"publicationDate":"2025-03-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143534021","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Preparation and thermal-mechanical properties of physical and chemical dual-reinforced SiO2 aerogels

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-04 DOI: 10.1016/j.jnoncrysol.2025.123462

Wang Zhan , Jinhong Mo , Lingling Tang , Fan Shi , Le Chen , Lixia Li , Mingyi Chen , Qinghong Kong , Ru Zhou , Juncheng Jiang

引用次数: 0

Corrigendum to “Thermophysical Properties of Zr65Cu17.5Ni10Al7.5 Bulk Metallic Glass” [Journal of Non-Crystalline Solids 652 (2025) 123400]

IF 3.2 3区材料科学

Journal of Non-crystalline Solids Pub Date : 2025-03-03 DOI: 10.1016/j.jnoncrysol.2025.123477

Ruslan A. Sergiienko , Adit Sharma , Oleksandr A. Shcheretskyi , Vladislav Yu. Zadorozhnyy , Volodymyr O. Shcheretskyi , Oleksandr M. Myslyvchenko , Anatolii M. Verkhovliuk , Andrey A. Stepashkin , J.C. Qiao

引用次数: 0