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期刊名称:Journal of Non-Crystalline Solids
期刊ISSN:0022-3093
期刊官方网站:http://www.elsevier.com/wps/find/journaldescription.cws_home/505709/description#description
出版商:Elsevier
出版周期:Semimonthly
影响因子:4.458
始发年份:1968
年文章数:587
是否OA:否
Co-evolution of the atomic/nano scale structural heterogeneities and magnetic properties of Fe-Si-B-Cu metallic glass during relaxation with composition fluctuations
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-25 , DOI: 10.1016/j.jnoncrysol.2023.122514
L.L.Lu,Y.Lin,J.Dai,Q.Yan,Q.H.Xu,F.G.Chen,AdityaJain,Y.G.Wang
The metallic glass (MG) exhibits composition fluctuation or chemical heterogeneity during relaxation. However, the influence of this factor on the evolution of the intrinsic structural heterogeneity of MGs remains unclear. In this study, we systematically examined the co-evolution between atomic and nano-scale structural heterogeneities of Fe-Si-B-Cu MGs during relaxation. We discovered that, despite some degree of fluctuation in composition during the relaxation of Fe-Si-B-Cu MGs, it does not prevent the reduction of structural heterogeneities at the atomic/nano scale. The results demonstrate an overall increase in the number density and number of types of densely packed clusters with a high degree of local five-fold symmetry and a decrease in the number density and number of types of loosely packed clusters with a low degree of local five-fold symmetry. Furthermore, a certain degree of compositional fluctuation during relaxation of Fe-Si-B-Cu MGs facilitates the formation of uniformly distributed Fe-rich regions and Cu-rich regions.
The Drucker–Prager criterion-based plasticity theory of amorphous alloys under the complex stress states
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-03 , DOI: 10.1016/j.jnoncrysol.2023.122453
J.R.Deng,X.C.Tang,Y.H.Mo,L.Y.Meng,X.H.Yao
The constitutive models of materials are pushed to their limits in a wide range of service scenarios, each with a unique stress state, strain rate, and temperature coupling. This paper successfully captured the stress state sensitivity of amorphous alloys using the free volume theory and the Drucker–Prager yield criterion. The varying yield surface and shear band angle as the dilation coefficient changes are well captured by the FEM simulations. The model can also accurately portray the influence of the stress state, as well as the difference of shear-induced dilation between the tension and compression. This model can facilitate the application of amorphous alloys in complicated local stress states at a large scale and structural level, such as in chiral mechanical metamaterials and gear structures.
Effect of Ge concentration on optical properties of films synthesized by vacuum-thermal evaporation of glassy Ge–Se alloys
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-03 , DOI: 10.1016/j.jnoncrysol.2023.122479
ElenaV.Aleksandrovich,AleksandrN.Aleksandrovich,KonstantinG.Mikheev,GennadyM.Mikheev
Four non-crystalline GexSe100−x (x = 15−25 at. %) films were obtained by vacuum-thermal deposition of glassy Ge–Se alloys. With the use of spectroscopic ellipsometry, it was determined that the films are semiconductors with indirect band gap energy Eg = 2.0−2.07 eV. An anomalous dispersion of the refractive index n (λ) with nmax at λmax depending on x was revealed in the films at λ = 240−500 nm. It was established that as the concentration of Ge decreases, nmax increases, and λmax red shifts. Based on the Wemple-DiDomenico model, the nonlinear coefficients χ(3) and n2 characterizing the synthesized films were calculated as a function of x. The highest χ(3) and n2 values are achieved in the films at x = 15 at. %. The results obtained can be used for the development and creation of Ge–Se optical filters with an adjustable blue absorption band edge.
Atomic structure of ZrO2-doped Li2O–SiO2-based multi-component glasses revealed by molecular dynamics–reverse Monte Carlo modeling
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-01 , DOI: 10.1016/j.jnoncrysol.2023.122472
R.Toyoda,K.Usui,T.Hirota,K.Kimura,Y.Onodera,M.R.Cicconi,R.Belli,M.Brehl,J.Lubauer,U.Lohbauer,H.Tajiri,K.Ikeda,T.Hayakawa,D.deLigny,S.Kohara,K.Hayashi
Structural model of ZrO2-doped Li2O–SiO2-based multi-component glass, which is developed as a mother material for high-strength glass-ceramics, is constructed by the molecular dynamics–reverse Monte Carlo (MD–RMC) method based on anomalous X-ray and neutron scattering data. In particular, we have succeeded in extracting reliable local structural information around Zr from the MD–RMC model. It was found that a significant fraction of edge-sharing structural units was formed around Zr–O and Li–O polyhedra, resulting in a densely packed configuration of O atoms. This configuration was manifested by a very sharp principal peak in the neutron scattering data. Our model suggested that both the Zr and Li ions are incorporated in the glass as distorted ZrO6 octahedra and distorted LiO4 tetrahedra, respectively. These structural features are discussed in terms of the crystallization behavior of this material.
Prediction of glass-forming ability in ternary alloys based on machine learning method
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-26 , DOI: 10.1016/j.jnoncrysol.2023.122476
MiaojieXu,JianfengWang,YufengSun,ShijieZhu,TaoZhang,ShaokangGuan
In this paper, six machine learning (ML) models including k-nearest neighbour, adaptive boosting, gradient boosting regression tree, extreme gradient boosting tree, support vector regression (SVR) and random forest were built in the frame of ternary alloys to predict the critical size of glass formation (Dmax) based on 840 alloy data. Composition, atomic size difference, enthalpy of mixing, electronegativity difference, and valence electron concentration were selected as input features. The features were selected by Pearson correlation analysis and target value of Dmax was transformed into the logarithmic form. The determination coefficient and root mean square error were used to evaluate the prediction performance of models. The result showed that the SVR model has a good generalization ability. Additionally, the prediction ability of SVR was verified in Zr−Al−Co and La−Al−Co alloy systems. It is thus suggested that ML has great potential in predicting and pinpointing the amorphous composition with good glass-forming ability.
Short range order of glassy KSb5S8 by diffraction, EXAFS, vibrational spectroscopy and DFT calculations
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-22 , DOI: 10.1016/j.jnoncrysol.2023.122461
P.Jóvári,A.Chrissanthopoulos,K.S.Andrikopoulos,I.Pethes,I.Kaban,S.Kohara,B.Beuneu,S.N.Yannopoulos
We report on a detailed experimental and simulation study of the short- and medium-range order of a potential phase change material – glassy KSb5S8. On the experimental side, diffraction techniques and EXAFS have been employed to record accurate structural data. Structural models have been generated by fitting multiple datasets simultaneously with the reverse Monte Carlo simulation technique. In addition, density functional theory was employed to study the structure and vibrational modes of selected clusters, representative of the glass structure. Unconstrained RMC simulation runs revealed that the average Sb-S coordination number is 3.18 ± 0.2, thus Sb is mostly threefold coordinated in the glassy state. The fraction of edge and corner sharing SbSn polyhedra and distribution of bridging S atoms (Qn distribution) have also been obtained. Distribution of bridging S atoms around Sb is similar in the crystalline and glassy states. DFT calculations assisted in the identification of a Raman mode at ∼468 cm−1, assigned to hypervalent bonding (quasi-tetrahedral units) in the glass structure.
Revealing the key structural characteristics governing the glass forming ability in Ca50Mg50-xZnx alloys
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-21 , DOI: 10.1016/j.jnoncrysol.2023.122442
LeiHan,Yong-chaoLiang,Lang-taoFan,Yun-feiMo,Ze-anTian,Cun-jingWang,Li-liZhou
Abstract not available
Pressure-induced reversible structural phase transitions and metallization in GeTe under hydrostatic and non-hydrostatic environments up to 22.9 GPa
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-25 , DOI: 10.1016/j.jnoncrysol.2023.122516
XinyuZhang,LidongDai,HaiyingHu,MeilingHong,ChuangLi
The pressure-dependent vibrational and electrical transport properties of GeTe have been investigated in a diamond anvil cell through in-situ Raman spectroscopy and electrical conductivity measurements under hydrostatic and non-hydrostatic environments up to 22.9 GPa. Upon compression, two structural transformations from rhombohedral to cubic NaCl-type to orthorhombic GeTe occurred at 3.2 GPa and 12.3 GPa under non-hydrostatic condition. Similarly, two corresponding phase transitions were detected at much higher pressures of 5.0 GPa and 15.4 GPa under hydrostatic condition. Additionally, a 3.3 GPa of electronic transition accompanying by the rhombohedral to cubic NaCl-type transition was characterized by the variable-temperature electrical conductivity experiments. Upon decompression, the recoverable Raman spectra and resumable electrical conductivity suggested that the structural and electronic transitions of GeTe were reversible. The reversibility was further confirmed by the microscopic structural observations from high-resolution transmission electron microscopy, fast Fourier transform and atomic force microscopy.
Drug loaded bioglass nanoparticles and their coating for efficient tissue and bone regeneration
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-03 , DOI: 10.1016/j.jnoncrysol.2023.122469
SukhmeetTangri,NazeerHasan,JasmeetKaur,,,SaurabhMaan,PrashantKesharwani,FarhanJaleesAhmad
There has been a significant increase in the utilization of bioactive glass for delivery of drugs and bone tissue repair at a therapeutic norm. In this article, we illustrate recent developments in bioactive glass (BG) particles, sphere, fibre, and scaffold preparation. Mesoporous bioactive glasses (MBGs), which have advantageous qualities like superior bioactivity, better therapeutic efficacy, antimicrobial activity, biocompatibility and degradation rate, are emerging as promising standards for tissue regeneration. BG also provides the targeted delivery at site of action in a very controlled manner to increase its therapeutic efficacy with less side effects. This review aims to reporting the latest advancement in drug loaded BGNPs, which is efficiently applicable for the bone and tissue regeneration in diverse manner.
Molecular dynamics simulations study on structure and properties of CaO–MgO–B2O3–Al2O3–SiO2 glasses with different B2O3/MgO
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-23 , DOI: 10.1016/j.jnoncrysol.2023.122458
RuiYang,YanZhang,QunZu,SanxiHuang,LiangzhuZhang,LuDeng,HuidanZeng
CaO–MgO–B2O3–Al2O3–SiO2 glasses are of great important in glass fiber industry. In this work, the structures, thermal stabilities, and elastic moduli of the glasses are studied using molecular dynamics (MD) simulations by gradual substitution between B2O3 and MgO. The results show that with the increase of the ratios of B2O3/MgO, aluminum shows complex coordination changes, but the four-coordination aluminum is still the dominating specie. The boron coordination environment does not change significantly with the substitution and the three-coordination boron keeps staying at a high level. The percentages of bridge oxygen and network connectivity (NC) in the glasses increase with the increase of B2O3/MgO ratios, which enhances the glass network and improve the thermal stabilities. The elastic moduli calculated from simulations are in good agreement with the experiments. The study shows that high content of Mg2+ can increase atomic packing density. The introduction of boron brings more [BO3] structures, which further weakens the stiffness of the glass network. Insights of the effect of B2O3/MgO ratios on the structures and properties will facilitate the development of high-performance glass fibers.
Low-speed orthogonal cutting of large Zr-based metallic glasses: A shear angle model considering internal friction and serrated chip formation
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-20 , DOI: 10.1016/j.jnoncrysol.2023.122463
HaoFeng,DaochunXu,JingqiLiu,YifeiYang,ZhiXie
Metallic glasses have high hardness, low cutting force, and serrated chip formation, which pose significant challenges for cutting. The chip formation mechanism of metallic glasses under low-speed cutting has been studied, but the effects of compression and internal friction have been neglected. In this study, a shear angle model that considers internal friction was proposed and compared with classical shear angle models. Low-speed orthogonal cutting experiments on Zr-based metallic glasses were conducted and the cutting forces, chip morphology, shear angle, external and internal friction angle under different cutting parameters were measured and calculated. The results show that the internal friction angle ranges from 21.3° to 36.0° and the shear angle ranges from 29.9° to 38.0°. The improved model can better characterize the cutting properties of metallic glasses. This study presents a new method and model for low-speed cutting of metallic glasses and provides insights into their deformation and fracture behaviors.
The dry-sliding and micro-scratching behaviors of a Mg65Zn30Ca5 bulk glassy alloy
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-10 , DOI: 10.1016/j.jnoncrysol.2023.122500
The macro-sliding and micro-scratching behaviors of a Mg65Zn30Ca5 bulk glassy alloy (BGA) were studied in the present work. The dry sliding results show that the wear mechanism of the Mg-based BGA includes the abrasion and oxidation wear. Increasing the normal load does not change the wear mechanism of macro-sliding. The cross-sectional morphology of the subsurface under the worn scar shows obvious brittle cracks across shear bands. The micro-scratching results illustrates that as the normal load increases, plastic deformation occurs and accumulates, then micro-cracks form and propagate, and cracks generate and expand in the scratch when the load excesses 5 N. The cross-sectional morphology below the scratch scar after 1 min repeating scratching shows river pattern fracture surface with nanoscale swirling periodic corrugations, which indicates the brittle fracture characteristic of the Mg-based BGA.
Machine learning modeling of the atomic structure and physical properties of alkali and alkaline-earth aluminosilicate glasses and melts
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-08 , DOI: 10.1016/j.jnoncrysol.2023.122481
CharlesLeLosq,BarbaraBaldoni
The first version of the machine learning greybox model i-Melt was trained to predict latent and observed properties of K2O-Na2O-Al2O3-SiO2 melts and glasses. Here, we extend the model compositional range, which now allows accurate predictions of properties for glass-forming melts in the CaO-MgO-K2O-Na2O-Al2O3-SiO2 system, including melt viscosity (accuracy equal or better than 0.4 log10 Pa⋅s in the 10−1-1015 log10 Pa⋅s range), configurational entropy at glass transition (≤ 1 J mol−1 K−1), liquidus (≤ 60 K) and glass transition (≤ 12 K) temperatures, heat capacity (≤ 3 %) as well as glass density (≤ 0.02 g cm−3), optical refractive index (≤ 0.006), Abbe number (≤ 4), elastic modulus (≤ 6 GPa), coefficient of thermal expansion (≤ 1.1 10−6 K−1) and Raman spectra (≤ 25 %). Uncertainties on predictions also are now provided. The model offers new possibilities to explore how melt/glass properties change with composition and atomic structure.
Electrical conductivity of TaOx as function of composition and temperature
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-08 , DOI: 10.1016/j.jnoncrysol.2023.122495
KefeiBao,JingjiaMeng,JonathanD.Poplawsky,M.Skowronski
The ability to model the resistive switching devices depends on input material parameters and is particularly sensitive to values of electrical conductivity of the functional material as a function of composition and temperature. Here we report the results of conductivity measurements of TaOx with 0
Crystallization kinetics in a lithium disilicate glass revisited: Model-free and model-fitting approaches
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-07 , DOI: 10.1016/j.jnoncrysol.2023.122494
GlaucoV.P.Bezerra,LeylianeS.Everton,AlberthM.C.Costa,AlexRojas,AlissonM.Rodrigues,AluisioA.Cabral
The present work estimated the crystallization activation energy, Eα, the pre-exponential term, A, and the reaction model, g(α), of a lithium disilicate glass using model-free and model-fitting approaches. Samples with distinct granulometry (PD1: < 105 μm; and PD5: 600–850 μm) were heated at several rates (0.5 to 30 K/min). Our results show that Eα, A, and g(α) are susceptible to particle size. PD1 crystallizes in a single step, and the surface mainly governs it all β values. On the other hand, the overall crystallization of PD5 is more complex and can be described by different Avrami reaction models, with n = 1, 1.5, 2, and 3. In addition, we found that the crystallized fraction at the crystallization peak (αTp) varies significantly with the particle size and heating rate, which confirms that all the methods that assume that the αTp is constant are inadequate to describe the crystallization of glasses over a wide range of heating rates.
Enhancing 2.7 µm emission of Er3+ in bismuth germanium glasses by introducing BaF2 in the composition
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-23 , DOI: 10.1016/j.jnoncrysol.2023.122508
YuxuanCong,YuerongBai,DechunZhou,JilongCao,YuxiaoWu,MeilanWu,JiamingZhang
Recently, 2.7 µm lasers have attracted much attention because of their wide applications in remote sensing, and medical laser surgery. The effect of Bi2O3 ↔ BaF2 substitution in the Er3+ doped Bi2O3-GeO2-BaF2 glasses on physical and 2.7 µm emission properties have been studied. Under the excitation of 976 nm LD, an intense and broad 2.7 µm emission originating from the 4I11/2 → 4I13/2 transition of Er3+ was observed. BaF2 was found to enter the glass network as Ba2+ and F−, which may contribute to a reduction in the bridge oxygen content. The 1.55 µm emission was attenuated and the 2.7 µm emission was enhanced due to the combined effect of F− reducing the OH− content of the glass and Ba2+ expanding the distance between Er3+ ions. Furthermore, the peak emission cross-section is calculated to be 12.9 × 10−21 cm2. The Er3+ doped Bi2O3-GeO2-BaF2 glasses show potential as broadband mid-infrared emission gain material.
Structural investigation of lithium borate glasses by Raman spectroscopy: Quantitative evaluation of structural units and its correlation with density
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-29 , DOI: 10.1016/j.jnoncrysol.2023.122478
LuluSong,YunxiaWang,AlexC.Hannon,SteveFeller,WuLi,YongquanZhou,FayanZhu
Lithium borate glass is a widely studied system, mainly due to its good ionic conductivity, thermal conductivity and thermoluminescence properties. The properties of lithium borate glass are determined by its structure, and the change of microstructure unit has great influence on its properties. In this work, the xLi2O⋅(1-x) B2O3 (0.1 ≤ x ≤ 0.48) glass was studied by Raman spectroscopy combined with peaks fitting and density analysis. Through quantitative analysis of Raman spectrum, the change in trend of each structural unit as well as the change of the tetracoordinated boron content (N4) were obtained with the increase of Li2O content. Especially, a more detailed assignment and general transformation mechanism of structural units were presented, and the common inflection points of properties (mass density, molar volume, etc.) and structural units content changes were found. The correlation between the properties (mass density, atomic density and molar volume) and the basic structural units (BØ3, BØ2O− and BØ4−) of the lithium borate glass was established by the genetic function approximation algorithm (GFA). The study on the structural units in xLi2O⋅(1-x) B2O3 (0 ≤ x ≤ 0.48) glass network and the mutual transformation mechanism between each structural unit is helpful to explore the effects on macroscopic properties as the structural units change.
Infrared study of the structure of silicon oxynitride films produced by plasma enhanced chemical vapor deposition
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-07-14 , DOI: 10.1016/j.jnoncrysol.2023.122502
The structure of thin (∼300nm) SiOxNy (0.23≤x≤1.95, 0.01≤y≤0.32) films produced by plasma enhanced chemical vapor deposition is studied by infrared (IR) spectroscopy. The dependence of the shape of the main IR absorption band in the range of 700–1400 cm–1 upon film composition is analyzed. The IR spectra exhibit strong overlapping of the bands corresponding to absorption on Si–O and Si–N bonds. A problem of separating these components is solved. Analysis of their relative intensities provides an insight into the film structure. The films with high oxygen content are found to have a homogeneous structure similar to that of nonstoichiometric Si oxide that can be described by the random bonding model. Increase of relative Si concentration and simultaneous decrease of oxygen and nitrogen content changes the film structure to the two-phase one obeying the random mixture model. Such material may be represented as a uniform mixture of interconnecting silicon–oxygen tetrahedra (Si–OaSi4-a, a=0..4) and silicon–nitrogen pyramids (Si3N). Relative Si concentration in the Si oxynitride films and their deposition temperature are hypothesized to play a decisive role on their structure, which is supported by thermodynamic modeling.
Study on Sm3+ ion concentration in physical, structural and optical properties of magnesium-sodium fluoroborate glasses for reddish-orange visible laser applications
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-24 , DOI: 10.1016/j.jnoncrysol.2023.122464
A.JosuvaD'Silva,K.Maheshvaran,I.ArulRayappan
The influence of Sm3+ ion concentration on physical, structural and optical properties of magnesium-sodium fluoroborate glasses were studied and analyzed. The XRD, FTIR, SEM with EDS spectra validated the non-crystalline nature, presence of functional groups, morphology and elementary analysis of the prepared glasses. The bonding parameters, oscillator strength, JO intensity parameters and radiative properties were evaluated using absorption and emission analysis. In JO intensity parameters, the lower Ω2 value implied higher symmetry and less covalency at higher Sm3+ concentration. The 4G5/2 → 6H7/2 emission transition possesses higher stimulated emission cross section (15.75 ✗ 10−22) and higher branching ratio 0.533 (βcal), 0.51 (βexp) for BMNNFS1.5 glass. The higher values of radiative parameters witnessed the suitability of prepared glasses for laser applications. Decay measurements were carried out and BMNNFS0.1 glass has higher quantum efficiency as 72%. The color coordinates (x.y) of prepared glasses lie in the reddish-orange region of the CIE diagram this confirmed the reddish-orange visible laser applications.
Influence of V2O5 on the viscosity of heterogeneous basic oxygen furnace CaO-FeO-SiO2-MgO-V2O5-Al2O3-MnO-P2O5 slags
Journal of Non-Crystalline Solids ( IF 4.458 ) Pub Date : 2023-06-20 , DOI: 10.1016/j.jnoncrysol.2023.122468
TorstenLehmann,OleksandrKovtun,AntonYehorov,XingwenWei,MykytaLevchenko,TetianaShyrokykh,OlenaVolkova
The viscosity and flow behavior of the industrial heterogeneous highly basic BOF slags with 2 and 8 mass% MgO and 0 to 25 mass% V2O5 were measured by using rotating bob method and hot stage microscope. An increase in the content of V2O5 in slags with 2 mass% MgO led to a slight increase and then a decrease in viscosity. While, in the case of 8 mass% MgO-containing slags, their viscosity decreased with increasing V2O5 content in liquid determined region. Thereby, the behavior of flow point temperature and crystallization temperatures corresponds with the behavior of critical temperature on the viscosity curves for both groups of slags. The NBO/T results revealed a polymerization with the increasing of V2O5 in both slags groups with 2 and 8 mass% of MgO. Moreover, the formation of solid particles at break point in quenched slags were investigated.
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工程技术3区 MATERIALS SCIENCE, CERAMICS 材料科学:硅酸盐2区
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Journal of Non-Crystalline Solids has an open access mirror journal Journal of Non-Crystalline Solids: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. The Journal of Non-Crystalline Solids publishes review articles, research papers, and Letters to the Editor on amorphous and glassy materials, including inorganic, organic, polymeric, hybrid and metallic systems. Papers on partially glassy materials, such as glass-ceramics and glass-matrix composites, and papers involving the liquid state are also included in so far as the properties of the liquid are relevant for the formation of the solid. In all cases the papers must demonstrate both novelty and importance to the field, by way of significant advances in understanding or application of non-crystalline solids; in the case of Letters, a compelling case must also be made for expedited handling.
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