Aiyu LI
,
Huiying LIU
,
Zizhong ZHU
,
Meichun HUANG
,
Yong YANG
材料科学技术（英文）
First-principles calculations have been performed to study the lithium intercalations in MoS2. The formation energies, changes of volumes, electronic structures and charge densities of the lithium intercalations in MoS2 are presented. Our calculations show that during lithium intercalations in MoS2, the lithium intercalation formation energies per lithium atom are between 2.5 eV to 3.0 eV. The volume expansions of MoS2 due to lithium intercalations are relatively small.
关键词:
Formation energies
,
MoS2
,
Li嵌入
,
从头计算
Zhufeng HOU
,
Aiyu LI
,
Zizhong ZHU
,
Meichun HUANG
,
Yong YANG
材料科学技术（英文）
SnSb has attracted a great attention in recent investigations as an anode material for Li ion batteries. The formation energies and electronic properties of the Li intercalations in SnSb have been calculated within the framework of local density functional theory and the first-principles pseudopotential technique. The changes of volumes, band structures, charge density analysis and the electronic density of states for the Li intercalations are presented. The results show that the average Li intercalation formation energy per Li atom is around 2.7 eV.
关键词:
SnSb
,
null
,
null
,
null
Yixin HUA
,
Yong YANG
,
Fuliang ZHU
材料科学技术（英文）
The volatilization kinetics of antimony trisulfide in steam atmosphere was studied with thermogravimetry at temperatures from 923 to 1123 K. A theoretical model was developed to calculate the overall rate constant and the mass transfer coefficient in gas phases. The experimental results show that the volatilization rate is enhanced with increasing temperature and steam flow rate. The volatilization rate is mainly controlled by the mass transport in gas phases. The apparent activation energy for the process is found to be 59.93 kJ/mol. It is demonstrated that Sb2S3 is dominantly oxidized into Sb2O3 and H2S by water vapor in the volatilization process. Some antimony metal is formed. The reaction mechanism is discussed in accordance with experimental data.
关键词:
Volatilization
,
null
,
null
,
null
Canying CAI
,
Qibin YANG
,
Hongrong LIU
材料科学技术（英文）
Assuming that the wave function , the Schrodinger equation can be written as . Neglecting the last two terms, an analytical expression of electron dynamical diffraction was derived by Qibin YANG et al. In this paper, the analytical expression is modified by further considering the second-order differential term . When the accelerating voltage is not very high, or the sample is not very thin, the reciprocal vector ɡ is large, the modification of the second-order differential is necessary; otherwise it can be neglected.
关键词:
Electron dynamical diffraction
,
null
中国腐蚀与防护学报
N。1Atmospheric Corrosivlty for Steels………………………………………………… .LIANG Caideng HO[I i。-tat（6）Caustic Stress Corrosion Cr。king of Alloy 800 Part 2.The Effect of Thiosul执e……………………………………… KONG De-sheng YANG Wu ZHAO Guo-zheng HUANG De.ltL。ZHANG Yu。。he CHEN She。g-bac（13）SERS slid E16CttOCh6iniC81 Stlldy Of Illhibit1Oli M6ch＆tllsth Of ThlollY68 Oil ITOll ID H....
关键词:
颜慧成
,
郭征
,
张孟亭
,
张洪平
钢铁研究学报
引入变量m(冲量密度)和Yang-Mills型规范变换m=u+gradφ,将原始变量的N-S方程转化为规范-不变量形式,用自由质点法处理Voronoi元,对连铸结晶器弯月面处保护渣流动行为进行数学模拟.输出振动周期内的动态流场,然后结合一组试验数据进行计算,计算结果与实际情况相吻合,进而讨论了渣圈对液渣流动行为的影响,为研究结晶器弯月面处保护渣的行为和铸坯振痕的形成提供了一定的依据.
关键词:
连续铸钢
,
保护渣
,
流动行为
,
数学模拟
章明川
,
张楚
,
林郁郁
,
徐旭常
工程热物理学报
根据快速流化床的基本流动特性、A 型噎塞和 C 型噎塞的特征与定义,建立了一个统一,自恰的快速床模型一分相共存模型.模型以 A 型噎塞的修正Yang公式为‘本构方程',合理预报了快速床的最小固体流率Gsm,以及在固体流率不变的条件下降低操作气速时床层由A型噎塞向C型噎塞的连续过渡.模型中的稀相有效气流速度函数幂次n为可调参数,根据 C 型噎塞速度预报的Yousfi and Gau公式,初步确定模型参数n=4.
关键词:
快速流态化
,
噎塞速度
,
A 型噎塞
,
C 型噎塞
,
分相共存模型
章明川
,
张楚
工程热物理学报
通过介观机理解析及子模型的优化,对已建立的快速流化床动力学统一模型进行了改进.包括:1)模型参数n和气相速度有效系数F(β)的介观模型确定方法;2)A型噎塞Yang公式摩擦系数的实验再相关;3)Harris团聚物尺寸关联式的无因次重建;4)团聚物空隙率的预报及浓相模型修正.应用所建立的统一模型对垂直并流气-固系统的C型噎塞、快速床提升管上部稀相和下部浓相的固含率、以及向高密度快速床和浓相悬浮上升流的过渡等进行了综合性的预报,并得到文献中数百个不同实验结果很好的验证.
关键词:
快速流化床
,
介观机理解析
,
管壁摩擦系数
,
团聚物尺寸
,
实验验证
张志东
金属学报
doi:10.11900/0412.1961.2016.00336
本文首先回顾Ising 模型的研究历史, 包括Ising 模型简介、二维和三维Ising 模型的研究进展, 特别是二维Ising 模型的精确解. 然后介绍作者提出的有关三维Ising 模型的2 个猜想以及推定的精确解. 从拓扑、代数和几何的角度对三维Ising模型的数学结构进行了评述. 分析三维Ising 模型的转移矩阵、拓扑理论中的纽结变换、Yang-Baxter 方程和四面体方程之间的关系, 还介绍了三维Ising 模型中存在的非局域效应、与量子场论和规范理论的关系、权重因子的物理意义、无限大温度及附近的奇异性和拓扑相变. 指出一些近似计算方法(例如, 低温展开、高温展开、重整化群和Monte Carlo 模拟等)在研究三维Ising 模型时的局限性.
关键词:
Ising 模型
,
数学结构
,
精确解
,
拓扑性质
,
代数性质
,
几何性质
