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Thermodynamic Calculation on the Formation of Titanium Hydride
Jing-wei Zhao*,Hua Ding,Xue-feng Tian,Wen-juan Zhao,Hong-liang Hou
Author NameAffiliationE-mail
Jing-wei Zhao* School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China jwzhaocn@gmail.com 
Hua Ding School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China  
Xue-feng Tian School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China  
Wen-juan Zhao School of Materials and Metallurgy, Northeastern University, Shenyang 110004, China  
Hong-liang Hou Beijing Aeronautical Manufacturing Technology Research Institute, Beijing 100024, China  
Abstract:
A modified Miedema model, using interrelationship among the basic properties of elements Ti and H, is employed to calculate the standard enthalpy of formation of titanium hydride TiHx (1≤x≤2). Based on Debye theories of solid thermal capacity, the vibrational entropy, as well as electronic entropy, is acquired by quantum mechanics and statistic thermodynamics methods, and a new approach is presented to calculate the standard entropy of formation of TiH2. The values of standard enthalpy of formation of TiHx decrease linearly with increase of x. The calculated results of standard enthalpy, entropy, and free energy of formation of TiH2 at 298.16 K are -142.39 kJ/mol, -143.0 J/(mol?K) and -99.75 kJ/mol, respectively, which is consistent with the previously-reported data obtained by either experimental or theoretic
Key words:  Titanium hydride, Thermodynamic calculation, Modeling, Enthalpy, Entropy
FundProject:
Thermodynamic Calculation on the Formation of Titanium Hydride
赵敬伟*,丁桦,田学锋,赵文娟,侯红亮
摘要:
从钛氢化物的组成元素的基本性质出发,利用修正的Miedema生成热模型,对TiHx (1≤x≤2)的标准焓变行了计算. 采用量子力学和统计热力学的方法,计算出了TiH2的振动和电子熵,提出了一种计算TiH2标准熵变的方法. 结果表明,TiHx的标准焓变值随着x的增加呈线性关系减少. 计算得到的TiH2在298.16 K时的标准焓变值、标准熵变值以及吉布斯自由能分别为-142.39 kJ/mol、-143.08 J/(mol?K)和-99.75 kJ/mol. 计算结果与文献中实验或理论计算得到的结果均符合较好,表明所提出的钛氢化物的热力学模型是可行的.
关键词:  钛氢化物,热力学计算,模型,焓,熵
DOI:10.1088/1674-0068/21/06/569-574
分类号: