The structural, mechanical and thermodynamic properties of Ti-B compounds under the influence of temperature and pressure: First-principles study

Tian, Jinzhong; Zhao, Yuhong; Wang, Bing; Hou, Hua; Zhang, Yongmei

doi:10.1016/j.matchemphys.2018.01.067

Cited by 31 publications

(7 citation statements)

References 43 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…3D electron diffraction of the material in foil #5357 ( Ehrlich, 1947Ehrlich, , 1949Zacharison, 1949;Kiessling, 1950;Tian et al, 2018), consistent with the crystal structure of jingsuiite from Mount Carmel determined by X-ray diffraction (Griffin et al 2020).…”

Section: Crystallographysupporting

confidence: 64%

Jingsuiite, TiB2, a new mineral from the Cr-11 podiform chromitite orebody, Luobusa ophiolite, Tibet, China: Implications for recycling of boron

Xiong

Mugnaioli

et al. 2022

American Mineralogist

View full text Add to dashboard Cite

The new mineral jingsuiite (TiB 2 , IMA-2018-117b), together with osbornitekhamrabaevite solid solution (TiN-TiC), deltalumite and a potential new mineral, hexagonal Ti 10 (Si,P,) 7 , constitute four inclusions up to 50 μm across in corundum recovered from the Cr-11 podiform chromitite orebody near Kangjinla, Luobusa ophiolite, Tibet, China. EELS, EDS and 3D electron diffraction were applied to study the phases. In one inclusion, jingsuiite forms a rounded grain 40 μm across. Associated osbornite-khamrabaevite solid solution forms an irregular mass up to 10 μm across having the composition Ti(N 0.5 C 0.5) and the Ti 10 (Si,P,) 7 phase forms an incomplete overgrowth up to 20 μm thick around the grain of jingsuiite. In a second inclusion, jingsuiite, osbornite-khamrabaevite solid solution, Ti 10 (Si,P,) 7 and This is the peer-reviewed, final accepted version for American Mineralogist, published by the Mineralogical Society of America. The published version is subject to change. Cite as Authors (Year) Title. American Mineralogist, in press.

show abstract

Section: Crystallographysupporting

confidence: 64%

Jingsuiite, TiB2, a new mineral from the Cr-11 podiform chromitite orebody, Luobusa ophiolite, Tibet, China: Implications for recycling of boron

Xiong

Mugnaioli

et al. 2022

American Mineralogist

View full text Add to dashboard Cite

show abstract

“…Similarly, the C 22 of MgB 4 with the largest elastic constant indicated that the y-axis had the highest deformation resistance for MgB 4 . According to the existing literature 37 , the values of C 44 , C 55 , and C 66 are always used to represent the ability of compounds to resist shear deformation. Therefore, MgB 7 had higher values of C 44 and C 66 than the other two Mg–B compounds, according to Fig.…”

Section: Resultsmentioning

confidence: 99%

Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations

Zhang

Wang

et al. 2021

Sci Rep

Self Cite

View full text Add to dashboard Cite

First principle calculations were performed to investigate the structural, mechanical, electronic properties, and thermodynamic properties of three binary Mg–B compounds under pressure, by using the first principle method. The results implied that the structural parameters and the mechanical properties of the Mg–B compounds without pressure are well matched with the obtainable theoretically simulated values and experimental data. The obtained pressure–volume and energy–volume revealed that the three Mg–B compounds were mechanically stable, and the volume variation decreases with an increase in the boron content. The shear and volume deformation resistance indicated that the elastic constant Cij and bulk modulus B increased when the pressure increased up to 40 GPa, and that MgB7 had the strongest capacity to resist shear and volume deformation at zero pressure, which indicated the highest hardness. Meanwhile, MgB4 exhibited a ductility transformation behaviour at 30 GPa, and MgB2 and MgB7 displayed a brittle nature under all the considered pressure conditions. The anisotropy of the three Mg–B compounds under pressure were arranged as follows: MgB4 > MgB2 > MgB7. Moreover, the total density of states varied slightly and decreased with an increase in the pressure. The Debye temperature ΘD of the Mg–B compounds gradually increased with an increase in the pressure and the boron content. The temperature and pressure dependence of the heat capacity and the thermal expansion coefficient α were both obtained on the basis of Debye model under increased pressure from 0 to 40 GPa and increased temperatures. This paper brings a convenient understanding of the magnesium–boron alloys.

show abstract

“…In this paper, the C ij is obtained by employing the strain–stress method, based on the general Hooke’s law [36,37]. The pure cubic crystal of Al 3 Li has three independent elastic constants, i.e., C 11 , C 12 , and C 44 .…”

Section: Resultsmentioning

confidence: 99%

“…Elastic constants ( C ij ) is an important parameter which can be used to predict the physical properties and mechanical stability of materials [ 34 , 35 ]. In this paper, the C ij is obtained by employing the strain–stress method, based on the general Hooke’s law [ 36 , 37 ]. The pure cubic crystal of Al 3 Li has three independent elastic constants, i.e., C 11 , C 12 , and C 44 .…”

Section: Resultsmentioning

confidence: 99%

The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study

et al. 2018

Self Cite

View full text Add to dashboard Cite

The structural stability, mechanical properties, and Debye temperature of alloying elements X (X = Sc, Ti, Co, Cu, Zn, Zr, Nb, and Mo) doped Al3Li were systematically investigated by first-principles methods. A negative enthalpy of formation ΔHf is predicted for all Al3Li doped species which has consequences for its structural stability. The Sc, Ti, Zr, Nb, and Mo are preferentially occupying the Li sites in Al3Li while the Co, Cu, and Zn prefer to occupy the Al sites. The Al–Li–X systems are mechanically stable at 0 K as elastic constants Cij has satisfied the stability criteria. The values of bulk modulus B for Al–Li–X (X = Sc, Ti, Co, Cu, Zr, Nb, and Mo) alloys (excluding Al–Li–Zn) increase with the increase of doping concentration and are larger than that for pure Al3Li. The Al6LiSc has the highest shear modulus G and Young’s modulus E which indicates that it has stronger shear deformation resistance and stiffness. The predicted universal anisotropy index AU for pure and doped Al3Li is higher than 0, implying the anisotropy of Al–Li–X alloy. The Debye temperature ΘD of Al12Li3Ti is highest among the Al–Li–X system which predicts the existence of strong covalent bonds and thermal conductivity compared to that of other systems.

show abstract

The structural, mechanical and thermodynamic properties of Ti-B compounds under the influence of temperature and pressure: First-principles study

Cited by 31 publications

References 43 publications

Jingsuiite, TiB2, a new mineral from the Cr-11 podiform chromitite orebody, Luobusa ophiolite, Tibet, China: Implications for recycling of boron

Jingsuiite, TiB2, a new mineral from the Cr-11 podiform chromitite orebody, Luobusa ophiolite, Tibet, China: Implications for recycling of boron

Pressure effect of the mechanical, electronics and thermodynamic properties of Mg–B compounds A first-principles investigations

The Effect of Alloying Elements on the Structural Stability, Mechanical Properties, and Debye Temperature of Al3Li: A First-Principles Study

Contact Info

Product

Resources

About