First-principles investigations of isotope effects in thermodynamic properties of TiX2 (X=H, D, and T) system

Hu, Cui-E; Chen, D.M.; Wang, Y.M.; Yang, Kun

doi:10.1016/j.jallcom.2006.10.130

Cited by 30 publications

(9 citation statements)

References 39 publications

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“…Therefore, 7 LiT is more stable than 6 LiT, followed by 7 LiD. This phenomenon has been observed by Hu and Wang [58] in their theoretical investigation on TiH, TiD and TiT. Therefore, our calculated results can be useful as a prediction tool for future investigations.…”

Section: Thermodynamic Propertiessupporting

confidence: 69%

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Zhang

Zhao

et al. 2010

Journal of Physics and Chemistry of Solids

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Section: Thermodynamic Propertiessupporting

confidence: 69%

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Zhang

Zhao

et al. 2010

Journal of Physics and Chemistry of Solids

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“…Table lists the calculated bulk modulus, shear modulus, Young modulus and B / G ratio of the stable TiH 2 dihydrides. It can be seen that the calculated bulk modulus of cubic ( Fm‐3m ) TiH 2 is 138.3 GPa, which is in good agreement with the experimental result . Although the calculated Young modulus of TiH 2 is smaller than that of the MgH 2 , the calculated bulk modulus of TiH 2 is larger than that of the MgH 2 .…”

Section: Resultssupporting

confidence: 77%

“…It can be seen that the calculated bulk modulus of cubic (Fm-3m) TiH 2 is 138.3 GPa, which is in good agreement with the experimental result. 71 Although the calculated Young modulus of TiH 2 is smaller than that of the MgH 2 , the calculated bulk modulus of TiH 2 is larger than that of the MgH 2 . The results mean that TiH 2 dihydrides have strong volume deformation resistance compared to the MgH 2 .…”

Section: Resultsmentioning

confidence: 83%

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH ₂ hydrogen storage material

Pan

Chen

2020

Int J Energy Res

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Summary We apply the first‐principles calculations to study the structure, elastic modulus, Debye temperature and heat capacity of four TiH2. The results show that one new orthorhombic (Pnma) TiH2 is predicted. The tetragonal (I4mmm) TiH2 is more stable than the cubic (Fm‐3m) TiH2. Compared to MgH2, TiH2 shows the strong deformation resistance. TiH2 dihydrides exhibit the strong bulk modulus compared to MgH2. The electronic structure shows that the high elastic modulus of TiH2 is determined by the Ti‐H bonds. The Debye temperature of cubic (Fm‐3m) and tetragonal (I4mmm) TiH2 is larger than the orthorhombic TiH2. The heat capacity follows the order of orthorhombic > cubic > tetragonal.

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“…There are some fluctuations in these data, which may be caused by the limitations of the QHA method. The same phenomenon can be found in some thermodynamic calculations of metals [27,[46][47][48]. In addition, only a small part of the range causes fluctuations, which will not affect the entire trend.…”

Section: Resultssupporting

confidence: 77%

First-Principles Calculation for the Influence of C and O on the Mechanical Properties of γ-TiAl Alloy at High Temperature

Wang

Shao

2019

Metals

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The elastic constants of temperature dependence, thermal expansion coefficient and phonon dispersion relations of γ-TiAl doped with C/O have been investigated using first-principles calculations in order to gain insight into the mechanical performance of γ-TiAl in cases of high temperature. This study shows that γ-TiAl maintains stability at high temperatures introduced by C or O atoms. Importantly, the hardness increases and retains excellent resistance to external pressure. The results indicate that even if the TiAl alloy is doped with C or O atoms, it can also exhibit excellent mechanical properties at a high temperature.

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First-principles investigations of isotope effects in thermodynamic properties of TiX2 (X=H, D, and T) system

Cited by 30 publications

References 39 publications

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH ₂ hydrogen storage material

First-Principles Calculation for the Influence of C and O on the Mechanical Properties of γ-TiAl Alloy at High Temperature

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First-principles investigations of isotope effects in thermodynamic properties of TiX2 (X=H, D, and T) system

Cited by 30 publications

References 39 publications

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Ab initio electronic, dynamic, and thermodynamic properties of isotopic lithium hydrides (6LiH, 6LiD, 6LiT, 7LiH, 7LiD, and 7LiT)

Exploring the novel structure, transportable capacity and thermodynamic properties of TiH 2 hydrogen storage material

First-Principles Calculation for the Influence of C and O on the Mechanical Properties of γ-TiAl Alloy at High Temperature

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Exploring the novel structure, transportable capacity and thermodynamic properties of TiH ₂ hydrogen storage material