Role of s and d-electrons in density of state of titanium in high pressure

Jafari, Mahmoud; Bayati, Kamran; Jahandoost, Atefeh; Zarifi, Niloofar; Nobakhti, Maryam; Jamnezhad, Hassan

doi:10.1088/1742-6596/215/1/012108

Cited by 4 publications

(4 citation statements)

References 6 publications

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“…The Ef in the figures indicates the Fermi level.From these figures, the 3d orbital component of Ti is near the Fermi level, and its peak is above the Fermi level, indicating that the 3d orbital is yet to be occupied with electrons. The 4sp orbital component of Ti is above the Fermi level, the typical density of states for Ti, and it correlates well with the band calculation results [24][25][26]. The electronic state of Ti is well represented, even in a small cluster model with 13 Ti atoms.…”

supporting

confidence: 80%

“…The 4sp orbital component of Ti is above the Fermi level, the typical density of states for Ti, and it correlates well with the band calculation results. [24][25][26] The electronic state of Ti is well represented, even in a small cluster model with 13 Ti atoms. The peak of the 3d orbital component of Ti approaches the Fermi level due to sodium implantation because of the charge transfer from sodium to Ti.…”

Section: Cluster Modelsmentioning

confidence: 99%

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Electronic Approach to Understanding the Wettability of Sodium-Implanted Metal

Saito,

Shibutani,

Kobayashi

et al. 2024

Preprint

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A change in the wettability of liquid sodium due to sodium implantation was evaluated theoretically. Interface models between sodium and a sodium-implanted substrate metal were created, and their electronic states were calculated. The discrete variational Xα cluster method was used in the calculations. The calculations show that the bond order, indicating the strength of the covalent bonds between atoms, decreases within the substrate metal and increases at the interface between sodium and the substrate metal due to sodium implantation. Their ratio, the bond order ratio, increased with the increasing sodium implantation. Previous studies have shown that wettability is better as the bond order ratio increases. Therefore, from the calculations results, wettability improves with increasing sodium implantation. The wettability of sodium-implanted metals was experimentally evaluated using the contact angle of the sodium droplets. The contact angle decreased, and the wettability improved due to sodium implantation. The change rate in the contact angle increased with the bond order ratio. The experimental and calculation results correlate well, without contradiction. In conclusion, sodium implantation changes the electronic state of the interface, affecting the wettability of liquid sodium.

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supporting

confidence: 80%

Section: Cluster Modelsmentioning

confidence: 99%

Electronic Approach to Understanding the Wettability of Sodium-Implanted Metal

Saito,

Shibutani,

Kobayashi

et al. 2024

Preprint

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“…The reason is that smaller changes in the electronic structure (e.g., among different phases) must be resolved, in contrast to the large changes in occupation number when moving across different d elements. Focussing on Ti, several theoretical investigations on the orbital occupation under pressure were performed and it has been found that different phases of Ti (

α

β

, and

ω

) have different covalency ().

α

Ti is the stable ambient phase, while

β

Ti will become the most stable one above 1144K and

ω

Ti the most stable one below

200 \pm 50

K .…”

Section: Introductionmentioning

confidence: 99%

Importance of coordination number and bond length in titanium revealed by electronic structure investigations

Huang

Grabowski

McEniry

et al. 2015

Physica Status Solidi (b)

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We study the influence of coordination number and bond length on the phase stability and orbital occupation in Ti using density functional theory. In particular, Ti under a wide range of conditions (equilibrium state, hydrostatic pressure, anisotropic strain, and phase transformations) is systematically investigated allowing us to derive generic energetic and electronic trends. Our analysis of the correlations between electronic structure and the atomic geometry reveals that the most suitable descriptors of the system are an effective coordination number and an effective bond length. Utilizing these descriptors, we show that (i) the phase stability of Ti increases with coordination number, because of the increased number of interatomic bonds; (ii) the occupation number of the d (s and p) orbital decreases (increases) with increasing the bond length, because of the localized (delocalized) character of the d (p and s) orbital. These dependencies are particularly evident after applying a simple harmonic strain correction to the energy and an electron‐transfer correction within the ω phase. The physical picture derived from pure Ti is used to explain the phase stability and orbital occupation of Ti–Nb and Ti–Zr alloys, which reveals the underlying mechanisms for various experimental phenomena in Ti alloys.

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“…In our previous work [25], the electrical properties were determined from the location of the Fermi level and the DOS per atom at N (E f ). Furthermore, in both phases, the d-states dominate at N (E f ) [26]. This indicates that the chemical bonding of the hexagonal structure is quite different from that expected for transition metals.…”

Section: Resultsmentioning

confidence: 82%

Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure

Jafari¹,

Nobakhti²,

Jamnezhad³

et al. 2013

Condens. Matter Phys.

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The martensitic α → ω transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of state. The calculated ground-state properties of α and ω phases of Ti, their bulk moduli and pressure derivatives are in agreement with the previous experimental data. The lattice constants of α and ω-phase at 0 K were modeled as a function of pressure from 0 to 74 GPa and 0 to 119 GPa, respectively. It is shown that the lattice constants vary in a nonlinear manner upon compression. The calculated lattice parameters were used to describe the α → ω transition and show that the phase transition can be obtained at 0 GPa and 0 K.

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Role of s and d-electrons in density of state of titanium in high pressure

Cited by 4 publications

References 6 publications

Electronic Approach to Understanding the Wettability of Sodium-Implanted Metal

Electronic Approach to Understanding the Wettability of Sodium-Implanted Metal

Importance of coordination number and bond length in titanium revealed by electronic structure investigations

Density functional theory study of the α → ω martensitic transformation in titanium induced by hydrostatic pressure

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