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Calculation of parameters of the Ashcroft and Heine–Abarenkov model potential for fcc actinium fcc锕的Ashcroft和Heine-Abarenkov模型电位参数的计算
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-28 DOI: 10.1080/09500839.2021.1917781
A. Ghorai
ABSTRACT Parameters of the Ashcroft and Heine–Abarenkov model potential have been computed for face-centred cubic (fcc) actinium (Ac) crystal. The calculation uses the pseudopotential technique with nine different exchange and correlation functions and an empirical relation based on other experimental parameters, namely, the melting temperature and the cohesive energy. The complete set of values for this parameter will be used for future calculations of self-diffusion and impurity diffusion via a vacancy mechanism or via other types of defects.
摘要计算了面心立方(fcc)锕(Ac)晶体的Ashcroft和Heine–Abarenkov模型势的参数。计算使用了具有九种不同交换和相关函数的赝势技术,以及基于其他实验参数(即熔化温度和内聚能)的经验关系。该参数的整套值将用于未来通过空位机制或通过其他类型缺陷的自扩散和杂质扩散的计算。
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引用次数: 1
Microstructure and composition of multi-layered oxide scale evolved during isothermal exposure of ZrB2–SiC–LaB6 composite to air at 1500°C ZrB2–SiC–LaB6复合材料在1500°C空气中等温暴露过程中形成的多层氧化皮的微观结构和成分
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-14 DOI: 10.1080/09500839.2021.1912426
S. Kashyap, R. Mitra
ABSTRACT The ZrB2–SiC–LaB6 composite prepared by spark plasma sintering with B4C and C as additives was isothermally exposed in air at 1500°C for 24 h and the evolved oxide scale examined by scanning and transmission electron microscopy. It was found that a glassy borosilicate (BSG) layer with a thin film of La2Si2O7 had formed on the outermost surface of oxide scale, contributing to protection against oxidation. The detailed investigation of the cross-section of the oxide scale has revealed the formation of a layered microstructure formed by growth involving partial crystallisation of BSG forming ZrSiO4 along with re-precipitation of La2Si2O7 and ZrO2 after prior dissolution of La2O3 and ZrO2 in the glassy matrix.
摘要:以B4C和C为添加剂,火花等离子烧结制备ZrB2-SiC-LaB6复合材料,在1500℃的空气中等温暴露24 h,通过扫描电镜和透射电镜观察氧化结垢。结果表明,氧化膜的最外层形成了一层具有La2Si2O7薄膜的硼硅酸盐(BSG)玻璃层,起到了抗氧化作用。对氧化层截面的详细研究揭示了层状微观结构的形成,这是由BSG形成ZrSiO4的部分结晶以及La2Si2O7和ZrO2在玻璃基体中预先溶解后的再沉淀形成的。
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引用次数: 3
Effect of surface modification on the microstructure and sintering characteristics of tungsten nanopowders prepared by a wet chemical method 表面改性对湿法制备纳米钨粉体微观结构和烧结性能的影响
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-09 DOI: 10.1080/09500839.2021.1910745
Xiangwei Kong, Weiqiang Hu, Zunfeng Du, T. Sun, Zongqing Ma
ABSTRACT In order to prepare high-performance tungsten alloys, surface modification of tungsten nanopowders prepared by a wet chemical method was carried out by acid pickling at room temperature. The low-temperature sintering characteristics of tungsten nanpowders before and after pickling was compared and analysed. The surface modification was carried out by pickling with a solution of hydrofluoric acid, concentrated nitric acid and ammonium fluoride at room temperature. After this surface treatment, uniformly distributed step-shaped defects formed on the surface of the tungsten nanopowders. After low-temperature sintering, the grain size of the tungsten alloy corresponding to the surface-modified powder precursor was reduced by 20% compared to the alloy using untreated powder as precursor. In addition, the step-shaped defects also increase the sintering activity of the pickled tungsten powder and promote its sintering densification, making the final density of pure tungsten sintered at 1600°C as high as 96.7%, and its hardness greatly increased to 521 HV0.2. The results show that room-temperature pickling and subsequent low-temperature sintering is a promising method for preparing high-performance nanotungsten alloys.
摘要:为了制备高性能钨合金,采用室温酸洗的方法对湿化学法制备的纳米钨粉进行表面改性。比较分析了钨纳米粉酸洗前后的低温烧结特性。用氢氟酸、浓硝酸和氟化铵溶液在室温下进行表面改性。经过这种表面处理后,纳米钨粉表面形成了均匀分布的阶梯状缺陷。经低温烧结后,表面改性粉末前驱体对应的钨合金的晶粒尺寸比未改性粉末前驱体的合金减小了20%。此外,阶梯状缺陷还提高了酸洗钨粉的烧结活性,促进了其烧结致密化,使1600℃烧结纯钨的最终密度高达96.7%,硬度大幅提高至521 HV0.2。结果表明,常温酸洗后低温烧结是制备高性能纳米钨合金的一种很有前途的方法。
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引用次数: 1
Accurate values of 3C, 2H, 4H, and 6H SiC elastic constants using DFT calculations and heuristic errors corrections 3C、2H、4H和6H SiC弹性常数的精确值采用DFT计算和启发式误差修正
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-09 DOI: 10.1080/09500839.2021.1909167
L. Pizzagalli
ABSTRACT Silicon carbide is an important material with applications in numerous domains, but for which our knowledge of basic properties like elastic constants is surprisingly limited. Although several density functional theory calculations have been reported, those are usually not accurate enough, with a sizeable dispersion of published values. A heuristic method is proposed here, allowing for largely reducing the uncertainty. It is based on the use of a weighted average of errors for two reference materials, Si and C. It is demonstrated that this method is effective for physical properties like the lattice parameter and the bulk modulus. It is then used for determining the full sets of elastic constants for the 3C, 2H, 4H, and 6H silicon carbide polytypes.
摘要碳化硅是一种重要的材料,在许多领域都有应用,但我们对弹性常数等基本性质的了解却出奇地有限。尽管已经报道了几种密度泛函理论计算,但这些计算通常不够准确,公布的值存在相当大的偏差。这里提出了一种启发式方法,允许在很大程度上减少不确定性。它是基于对Si和C两种参考材料的误差加权平均值的使用。结果表明,该方法对晶格参数和体积模量等物理特性是有效的。然后,它用于确定3C、2H、4H和6H碳化硅多型体的全套弹性常数。
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引用次数: 5
Effect of oxidation on the thermal expansion of a refractory multicomponent alloy 氧化对难熔多元合金热膨胀的影响
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-03 DOI: 10.1080/09500839.2021.1881641
Eric Osei-Agyemang, G. Balasubramanian
ABSTRACT We employ first-principles calculations to examine the role of oxidation on the thermal expansion behaviour of a refractory multicomponent alloy. Our results reveal that the linear expansion and the coefficient of volumetric expansion over a range of temperatures have higher values for the oxidised alloy than the pure material. The enhanced expansion for the oxidised alloy is attributed to significant changes in the lattice parameter of the alloy upon surface oxidation. During oxidation, the diffusion of oxygen atoms to the subsurface layer of the alloy after complete surface coverage produces a displacement of the constituent elements that form metal oxides. This depletion creates vacancy sites in the lattice for enabling enhanced expansivity in the oxidised structure relative to the pure refractory alloy.
摘要:我们采用第一性原理计算来检验氧化对难熔多组分合金热膨胀行为的影响。我们的结果表明,与纯材料相比,氧化合金在一定温度范围内的线性膨胀和体积膨胀系数具有更高的值。氧化合金的膨胀增强归因于表面氧化时合金晶格参数的显著变化。在氧化过程中,氧原子在完全表面覆盖后扩散到合金的亚表层,产生形成金属氧化物的组成元素的位移。这种损耗在晶格中产生空位,从而相对于纯耐火合金能够增强氧化结构中的膨胀性。
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引用次数: 4
Evolution of microstructure and strain field by precipitation during early ageing of Al–Si–Mg–Cu alloy Al-Si-Mg-Cu合金早期时效过程中组织和应变场的析出演变
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-03 DOI: 10.1080/09500839.2021.1873446
Chenyang Zhu, L. Dong, Bin Hu, Bing Chen
ABSTRACT The evolution of microstructure and the variation of strain field induced by precipitation in Al–Si–Mg–Cu alloy with high copper content during early ageing is characterised by high-angle annular dark-field scanning transmission electron microscopy (HAADF-STEM) and geometric phase analysis (GPA) calculations. The basic building blocks for GP zones and step-shaped edges around subsequent precipitation are characterised. Incorporation of solute atoms, namely Si, Mg and Cu, accounts for the expansion of GP zones with core–shell structure and further precipitation transformation. The induced strain field rises as the ageing time increases and structural transformation proceeds, which results in a hardening of the sample.
采用高角环形暗场扫描透射电子显微镜(HAADF-STEM)和几何相分析(GPA)方法研究了高铜含量Al-Si-Mg-Cu合金早期时效过程中析出引起的显微组织演化和应变场变化。GP带的基本构建块和随后降水周围的阶梯状边缘被表征。溶质原子Si、Mg和Cu的加入导致GP区扩大,形成核壳结构,进一步析出转变。随着时效时间的延长和组织转变的进行,诱导应变场增大,导致试样的硬化。
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引用次数: 1
A phase-field study on a eutectic high-entropy alloy during solidification 一种共晶高熵合金凝固过程相场研究
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-03 DOI: 10.1080/09500839.2021.1877366
B. Sagar, K. Biswas, R. Mukherjee
ABSTRACT In the present work, we adopt a computational approach to study the evolution of microstructure during solidification of a Ti-Fe-Co-Ni-Cu multi-component alloy system by regarding it as a Ti-(Cu, Ni)-(Fe, Co) pseudo-ternary-alloy system. The as-cast alloy has a eutectic morphology with lamellar structure between (Cu)SS and a Laves phase. A Kim-Kim-Suzuki (KKS) phase-field model for eutectic solidification is implemented for this multi-component alloy system using a MOOSE finite element framework. The model is implemented for different scenarios, which include the simulation of microstructures at eutectic temperature and for small degrees of undercoolings (ΔT = 2°C, 5°C, 8°C, 10°C). Analysis of the microstructure evolution reveals that an increase in undercooling leads to a higher growth velocity and a larger volume fraction of solid phases. GRAPHICAL ABSTRACT
本文采用计算方法,将Ti-(Cu, Ni)-(Fe, Co)伪三元合金体系视为Ti-(Cu, Ni)-(Fe, Co)伪三元合金体系,研究了Ti-Fe- Fe- Cu多组分合金体系凝固过程中的微观组织演变。铸态合金具有介于(Cu)SS和Laves相之间的层状共晶形貌。采用MOOSE有限元框架,建立了多组分合金体系共晶凝固的Kim-Kim-Suzuki相场模型。该模型适用于不同的场景,包括模拟共晶温度下的微观组织和小程度的过冷(ΔT = 2°C, 5°C, 8°C, 10°C)。微观组织演化分析表明,过冷度的增加导致固相的体积分数和生长速度增大。图形抽象
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引用次数: 2
Theoretical study of specific heat capacity of thermoelectric half-Heusler XNiSb (X = Sc, Tm) compounds 热电半heusler XNiSb (X = Sc, Tm)化合物比热容的理论研究
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-03 DOI: 10.1080/09500839.2021.1874068
E. Eser, H. Koç
ABSTRACT The specific heat capacity of half-Heusler ScNiSb and TmNiSb compounds have been calculated using a simple approximation in the temperature range 0–298 K. The results obtained for the specific heat capacities are in good agreement with the experimental data in the literature. The Debye temperatures were derived by fitting the analytical expression obtained in this study to experimental data. The Debye temperatures and the Sommerfeld coefficients resulting from the fitting are 355.95 K and 7.19 mJ/mol.K for ScNiSb, and 234.5 K and 14.92 mJ/mol.K for TmNiSb.
在0 ~ 298 K的温度范围内,用简单近似法计算了半heusler化合物的比热容。所得的比热容计算结果与文献中的实验数据吻合较好。将本研究得到的解析表达式拟合到实验数据中,得到了德拜温度。拟合得到的Debye温度和Sommerfeld系数分别为355.95 K和7.19 mJ/mol。ScNiSb为234.5 K, 14.92 mJ/mol。K代表TmNiSb。
{"title":"Theoretical study of specific heat capacity of thermoelectric half-Heusler XNiSb (X = Sc, Tm) compounds","authors":"E. Eser, H. Koç","doi":"10.1080/09500839.2021.1874068","DOIUrl":"https://doi.org/10.1080/09500839.2021.1874068","url":null,"abstract":"ABSTRACT The specific heat capacity of half-Heusler ScNiSb and TmNiSb compounds have been calculated using a simple approximation in the temperature range 0–298 K. The results obtained for the specific heat capacities are in good agreement with the experimental data in the literature. The Debye temperatures were derived by fitting the analytical expression obtained in this study to experimental data. The Debye temperatures and the Sommerfeld coefficients resulting from the fitting are 355.95 K and 7.19 mJ/mol.K for ScNiSb, and 234.5 K and 14.92 mJ/mol.K for TmNiSb.","PeriodicalId":19860,"journal":{"name":"Philosophical Magazine Letters","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-04-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/09500839.2021.1874068","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42630808","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
Synchrotron X-ray diffraction observation of phase transformation during annealing of Si processed by high-pressure torsion 高压扭转硅退火过程中相变的同步X射线衍射观察
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-04-01 DOI: 10.1080/09500839.2021.1905192
Y. Ikoma, T. Yamasaki, T. Masuda, Y. Tange, Y. Higo, Y. Ohishi, M. McCartney, David J. Smith, Z. Horita
ABSTRACT In situ observation of a phase transformation during annealing of Si containing diamond-cubic (dc) and metastable phases has been performed using synchrotron X-ray diffraction. Metastable body-centred-cubic (bc8) and rhombohedral (r8) phases were formed by high-pressure torsion. These metastable phases gradually disappeared when increasing the annealing temperature to ∼ 180°C while another metastable phase having a hexagonal diamond (hd) structure appeared at ∼ 190°C. High-resolution transmission microscopy analysis revealed that hd and dc grains were present after annealing at 200°C. The results indicate that a phase transformation, mainly from bc8 to hd, occurred during annealing.
利用同步x射线衍射原位观察了含金刚石立方相(dc)和亚稳相Si在退火过程中的相变。高压扭转形成亚稳体心立方相(bc8)和菱形面体相(r8)。当退火温度提高到~ 180℃时,这些亚稳相逐渐消失,而在~ 190℃时出现另一种具有六边形金刚石(hd)结构的亚稳相。高分辨率透射显微镜分析显示,在200℃退火后,存在hd和dc晶粒。结果表明,在退火过程中发生了以bc8为主的相变。
{"title":"Synchrotron X-ray diffraction observation of phase transformation during annealing of Si processed by high-pressure torsion","authors":"Y. Ikoma, T. Yamasaki, T. Masuda, Y. Tange, Y. Higo, Y. Ohishi, M. McCartney, David J. Smith, Z. Horita","doi":"10.1080/09500839.2021.1905192","DOIUrl":"https://doi.org/10.1080/09500839.2021.1905192","url":null,"abstract":"ABSTRACT In situ observation of a phase transformation during annealing of Si containing diamond-cubic (dc) and metastable phases has been performed using synchrotron X-ray diffraction. Metastable body-centred-cubic (bc8) and rhombohedral (r8) phases were formed by high-pressure torsion. These metastable phases gradually disappeared when increasing the annealing temperature to ∼ 180°C while another metastable phase having a hexagonal diamond (hd) structure appeared at ∼ 190°C. High-resolution transmission microscopy analysis revealed that hd and dc grains were present after annealing at 200°C. The results indicate that a phase transformation, mainly from bc8 to hd, occurred during annealing.","PeriodicalId":19860,"journal":{"name":"Philosophical Magazine Letters","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/09500839.2021.1905192","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44051356","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: 2
The respective strain hardening of constituting phases during Lüders deformation of a medium-Mn steel 中Mn钢Lüders变形过程中各组成相的应变硬化
IF 1.2 4区 材料科学 Q3 Physics and Astronomy Pub Date : 2021-03-29 DOI: 10.1080/09500839.2021.1904300
S. Pan, B. He
ABSTRACT The present work quantifies the contribution of constituting phases to the strain hardening in a medium-Mn steel during Lüders deformation. The strain hardening of the ferrite matrix (∼ 46.1 MPa) is much lower than that of the austenite phase (∼ 116 MPa). The large difference of strain hardening behaviour between ferrite and austenite phases is ascribed to a martensitic transformation. Thus, the transformation-induced plasticity effect in retained austenite is the main contributor to the strain hardening during Lüders deformation of the present medium-Mn steel.
摘要本工作量化了构成相对中Mn钢在Lüders变形过程中的应变硬化的贡献。铁氧体基体的应变硬化(~46.1 MPa)远低于奥氏体相(~116 MPa)。铁素体和奥氏体相之间应变硬化行为的巨大差异归因于马氏体相变。因此,残余奥氏体中的相变诱导塑性效应是本中锰钢在Lüders变形过程中应变硬化的主要原因。
{"title":"The respective strain hardening of constituting phases during Lüders deformation of a medium-Mn steel","authors":"S. Pan, B. He","doi":"10.1080/09500839.2021.1904300","DOIUrl":"https://doi.org/10.1080/09500839.2021.1904300","url":null,"abstract":"ABSTRACT The present work quantifies the contribution of constituting phases to the strain hardening in a medium-Mn steel during Lüders deformation. The strain hardening of the ferrite matrix (∼ 46.1 MPa) is much lower than that of the austenite phase (∼ 116 MPa). The large difference of strain hardening behaviour between ferrite and austenite phases is ascribed to a martensitic transformation. Thus, the transformation-induced plasticity effect in retained austenite is the main contributor to the strain hardening during Lüders deformation of the present medium-Mn steel.","PeriodicalId":19860,"journal":{"name":"Philosophical Magazine Letters","volume":null,"pages":null},"PeriodicalIF":1.2,"publicationDate":"2021-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/09500839.2021.1904300","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41876642","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: 3
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Philosophical Magazine Letters
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