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Journal of Energy Chemistry 2021年第12期30卷 364-375,I0009页

作者： Chao Chen Danyang Liu Siyan Deng Lixiang Zhong Serene Hay Yee Chan Shuzhou Li Huey Hoon Hng School of Materials Science and Engineering Nanyang Technological University50 Nanyang AvenueSingapore 639798Singapore

A large database is desired for machine learning(ML) technology to make accurate predictions of materials physicochemical properties based on their molecular *** a large database is not available,the development of proper featurization method based on physicochemical nature of target proprieties can improve the predictive power of ML models with a smaller *** this work,we show that two new featurization methods,volume occupation spatial matrix and heat contribution spatial matrix,can improve the accuracy in predicting energetic materials' crystal density(ρ_(crystal)) and solid phase enthalpy of formation(H_(f,solid)) using a database containing 451 energetic *** mean absolute errors are reduced from 0.048 g/cm~3 and 24.67 kcal/mol to 0.035 g/cm~3 and 9.66 kcal/mol,*** leave-one-out-cross-validation,the newly developed ML models can be used to determine the performance of most kinds of energetic materials except *** ML models are applied to predict ρ_(crystal) and H_(f,solid) of CHON-based molecules of the 150 million sized PubChem database,and screened out 56 candidates with competitive detonation performance and reasonable chemical *** further improvement in future,spatial matrices have the potential of becoming multifunctional ML simulation tools that could provide even better predictions in wider fields of materials science.

关键词： Small database machine learning Energetic materials screening Spatial matrix featurization method Crystal density formation enthalpy n-Body interactions

Design of novel NiSiAlY alloys in marine salt-spray environment:PartⅠ.Al-Si-Y and Ni-Si-Y subsystems

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Journal of Materials Science & Technology 2021年第29期88卷 66-78页

作者： Kai Xu Keke Chang Yong Du Liping Wang Key Laboratory of Marine Materials and Related Technologies Zhejiang Key Laboratory of Marine Materials and Protective TechnologiesNingbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingbo315201China Center of Materials Science and Optoelectronics Engineering University of Chinese Academy of SciencesBeijing100049China State Key Laboratory of Powder Metallurgy Central South UniversityChangsha410083China

MCrAlY(M=Ni,Co,NiCo)alloys have been widely used as a bond layer for thermal barrier coatings(TBCs).However;oxides form discontinuously on MCrAlY surface in the marine environment since Cr_(2)O_(3)can react with NaCl and H_(2)O at temperatures above 500℃.Replacing Cr with other alloying elements(such as Si)might prevent severe salt-spray corrosion *** save time and efforts in materials design of the Ni-Si-Al-Y system;we obtained the thermodynamic descriptions of the ternary compounds by coupling the CALPHAD(CALculation of PHAse Diagrams)approach and first-principles *** and eighteen ternary compounds were evaluated and calculated in the Al-Si-Y and Ni-Si-Y systems;*** diagrams of the two systems were depicted after a series of experimental Al/Ni-Si-RE(RE denotes rare earth elements,including La,Ce,Pr,Nd,Sm,Gd,Dy,Ho,and Er)systems being *** is found that the RE elements with the same reference states tend to form ternary compounds with the same crystal *** model-based descriptions are the basis for the research and development of novel NiSiAlY alloys in resisting high-temperature corrosion.

关键词： Ternary compounds NiSiAlY CALPHAD formation enthalpy Rare earth elements

A general thermodynamic model for the long-period stacking ordered phases in magnesium alloys

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Journal of Magnesium and Alloys 2021年第1期9卷 144-155页

作者： Kai Xu Shuhong Liu Keke Chang Yongpeng Liang Yong Du Zhanpeng Jin Key Laboratory of Marine Materials and Related Technologies Zhejiang Key Laboratory of Marine Materials and Protective TechnologiesNingbo Institute of Materials Technology and EngineeringChinese Academy of SciencesNingboZhejiang 315201China Science and Technology on High Strength Structural Materials Laboratory Central South UniversityChangshaHunan 410083China School of Materials Science and Engineering Central South UniversityChangshaHunan 410083China

A thermodynamic model Mg x(Xs,Mg)6(Xl,Mg)8(Xs and Xl are elements smaller and larger than Mg)for long-period stacking ordered phases(LPSOs)was proposed based on two key factors:the Xs 6 Xl 8-type L12 clusters and the variation of chemical *** general,all available LPSOs can be described with this *** a representative system,Mg-Y-Zn with three LPSOs was investigated using the CALPHAD(calculation of phase diagram)approach aided with first-principles *** new three-phase equilibria were predicted and were validated by key *** model-based descriptions will be the basis for the research and development of magnesium alloys.

关键词： LPSOs Thermodynamic model formation enthalpy CALPHAD Solidification

First-principles investigation of BAs and B_xGa_(1-x)As alloys

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Chinese Physics B 2008年第8期17卷 3062-3066页

作者：熊德平周守利王琦任晓敏 School of Physics and Optoelectronic Engineering Guangdong University of Technology College of Information Engineering Zhejiang University of Technology Key Laboratory of Optical Communication and Lightwave Technologies Ministry of Education Beijing University of Posts and Telecommunications

First-principles investigation of BAs and BxGa1-xAs alloys Using first-principles calculations in the generalized gradient approximation, the electronic properties of BAs and BxGa1-xAs alloys are studied. At the Brillouin-zone centre, the lowest conduction band is the three-degenerate p-like Г15c state rather than s-like Г1c state, and the conduction band minimum （CBM） is along the A line between the Г and X points-at approximately 11/14（1,0,0）2π/a. With boron content at 0%-18.75%, BxGa1-xAs alloys have a small （2.6 eV） and relatively composition-independent band-gap bowing parameter, the band-gap increases monotonically by -18meV/B% with increasing boron content. In addition, the formation enthalpies of mixing for BxGa1-xAs alloys with boron content at 6.25% and 12.5% are calculated, and the large formation enthalpies may explain the difficulty in alloying boron to GaAs.

关键词： bowing parameter formation enthalpy band-gap boride alloys

Theoretical study of novel B–C–O compounds with non-diamond isoelectronic

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Chinese Physics B 2022年第2期31卷 522-533页

作者： Chao Liu Pan Ying College of Rare Earths Faculty of Materials Metallurgy and ChemistryJiangxi University of Science and TechnologyGanzhou 341000China State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao 066004China Hebei Key Laboratory of Microstructural Material Physics School of ScienceYanshan UniversityQinhuangdao 066004China

Two novel non-isoelectronic with diamond(non-IED)B–C–O phases(tI16-B_(8)C_(6)O_(2)and mP16-B_(8)C_(5)O_(3))have been *** research of the phonon scattering spectra and the independent elastic constants under ambient pressure(AP)and high pressure(HP)proves the stability of these non-IED B–C–O *** to the common compounds,the research of the formation enthalpies and the relationship with pressure of all non-IED B–C–O phases suggests that HP technology performed in the diamond anvil cell(DAC)or large volume press(LVP)is an important technology for *** tI16-B_(8)C_(6)O_(2)and tI12-B_(6)C_(4)O_(2)possess electrical ***16-B_(8)C_(5)O_(3)is a small bandgap semiconductor with a 0.530 eV *** aP13-B_(6)C_(2)O_(5),mC20-B_(2)CO_(2)and tI18-B_(4)CO_(4)are all large gap semiconductors with gaps of 5.643 eV,6.113 eV,and 7.105 eV,*** study on the relationship between band gap values and pressure of these six non-IED B–C–O phases states that tI16-B_(8)C_(6)O_(2)and tI12-B_(6)C_(4)O_(2)maintain electrical conductivity,mC20-B_(2)CO_(2)and tI18-B_(4)CO_(4)have good bandgap stability and are less affected by *** stress-strain simulation reveals that the max strain and stress of 0.4 GPa and 141.9 GPa respectively,can be sustained by tI16-B_(8)C_(6)O_(2).Studies on their mechanical properties shows that they all possess elasticity moduli and hard *** pressure has an obvious effect on their mechanical properties,therein toughness of tI12-B_(6)C_(4)O_(2),aP13-B_(6)C_(2)O_(5),mC20-B_(2)CO_(2)and tI18-B4CO4 all increases,and hardness of mP16-B_(8)C_(5)O_(3)continue to strengthen during the *** abundant hardness characteristics and tunable band gaps,extensive attention will be focused on the scientific research of non-IED B–C–O compounds.

关键词： stability analysis pressure formation enthalpy property

formation Enthalpies of Ce-Th-Yb Calculated with EAM

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Journal of Rare Earths 2005年第S1期23卷 468-470页

作者：师宏伟欧阳义芳钟夏平 College of Physics Science and Technology Guangxi University Nanning 530004 China

The parameters of embedded atom method for elements Ce, Th and Yb were determined by fitting the lattice constants, the cohesive energy, the monovacancy formation energy and the bulk modulus of elements. The alloy potential was taken as the form of Johnson′s. The formation enthalpies of Th-Ce, Th-Yb and Ce-Yb binary alloys systems and Ce-Th-Yb ternary alloy were calculated with the present embedded atom potentials. The calculations for binary alloys are in good agreement with the results calculated with Miedema′s theory. As for the ternary alloy, the calculated formation enthalpies are in good agreement with those extrapolated from the formation enthalpies of constitutive binary alloys by Toop′s model.

关键词： embedded atom method (EAM) binary alloys ternary alloys formation enthalpy Miedema′s theory

Linear correlations of formation enthalpies/bulk modules and atomic volumes observed in Pt-Zr compounds by ab initio calculation

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Transactions of Nonferrous Metals Society of China 2013年第12期23卷 3704-3713页

作者：白雪李家好戴叶柳百新清华大学材料学院先进材料实验室北京100084 中国科学院上海应用物理研究所上海200240

118 kinds of Pt-Zr phases were established and investigated by considering various structures. Then the related physical properties, such as structural stability, lattice constants, formation enthalpies, elastic constants and bulk moduli, are obtained by ab initio calculations. Based on the calculated results of formation enthalpies, the ground-state convex hull is derived for the Pt-Zr system. The calculated physical data would provide a basis for further thermodynamic calculations and atomistic simulations. For these Pt-Zr compounds, it is found there are a positive linear correlation between the formation enthalpies and atomic volumes, and a negative linear correlation between the bulk modules and atomic volumes.

关键词： Pt-Zr system thermal properties elastic property ab initio calculations formation enthalpy bulk module atomic volume

enthalpy and Heat Capacity Data for 1,2-Cyclohexanediol

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Chinese Journal of Chemical Engineering 2003年第5期11卷 598-600页

作者：周彩荣章亚东蒋登高 College of Chemical Engineering Zhengzhou University Zhengzhou 450002 China

The thermodynamic properties of different geometric structures of 1,2-cyclohexanediol which were rarely reported in literature, such as combustion enthalpy, formation enthalpy, melting enthalpy and heat ca-pacities, were determined by NETZSCH DSC 204 Scanning Calorimeter. The relationship between the melting point and the composition for the mixture system of cis-1,2-cyclohexanediol and trans-1,2-cyclohexanediol was investigated and corresponding phase diagram was obtained. 'The melting enthalpies of both cis-1,2-cyclohexanediol and trans-1,2-cyclohexanediol are 20.265kJ·mol-1 and 16.368kJ·mol-1 respectively. The standard combustion enthalpies of cia- and trans-1,2-cyclohexaneddiol were determined by calorimeter. They are respec-tively -3507.043 kJ·mol-1 and - 3497.8 kJ·mol-1 at 298.15 *** standard formation enthalpies are respectively 568.997 kJ·mol-1 and 578.240 kJ·mol-1 for cia- and trans -1,2-cyclohexaneddiol.

关键词： 1,2-cyclohexanediol melting point melting enthalpy heat capacity combustion enthalpy formation enthalpy

Charge Transfer and Bonding Strength in Lithium-intercalated Polyaromatic Hydrocarbons Studied by Photoelectron Spectroscopy

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复旦学报（自然科学版） 2007年第5期46卷 652-页

作者： R.Friedlein Department of Physics Chemistry and Biology (IFM)Linkping University58 183 Linkping Sweden School of Materials Science Japan Advanced Institute of Science and Technology1-1AsahidaiNomi Ishikawa 923-1292Japan

1 Results The potential applications of small-, medium-and large-size polyaromatic hydrocarbons for charge and energy storage in lithium metal and lithium ion batteries are discussed. In order to find the best carbon-based electrode materials, the specific roles of the molecular and solid-state contributions have to be understood. For the molecular contributions, a semi-quantitative method is proposed to compare the charge storage capability of polyaromatic hydrocarbon molecules. A compilation of result...

关键词： Li-ion batteries polyaromatic hydrocarbons formation enthalpy charge transfer