Structural, Vibrational, Electronic and Thermodynamical properties of B2–HgMg amalgam: A DFT study

Vaghela, M. V.; Raval, Dhara; Babariya, Bindiya; Gajjar, P. N.

doi:10.1016/j.physb.2020.412605

Cited by 5 publications

(3 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Ductility indicates the adequacy of materials to withstand external deformations while brittleness indicates the inadequacy. Specifically, ductile materials can tolerate more deformations than brittle materials before the fracture [30,31]. Noteworthy, the B/G ratio of materials is an indicative threshold for the ductile (brittle) performance of the associated material.…”

Section: Results and Discussion -mentioning

confidence: 99%

“…If the value of this ratio exceeds the numerical threshold of 1.75, the material can be considered ductile. Otherwise, if the ratio of B/G stays lower than 1.75 then the material is generally accepted as brittle [31][32][33][34]. A further look in table 2 points out the B/G values of ZrTiX 4 (X = Cr, Mo, W) greater than 1.75 which implies Another key mechanical parameter is Young's modulus (E ) also referred to as the modulus of elasticity.…”

Section: Results and Discussion -mentioning

confidence: 99%

See 1 more Smart Citation

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

Uğur¹,

Uğur²,

Ozdemir³

et al. 2022

EPL

View full text Add to dashboard Cite

Zr-Ti-X ternary alloys are striking materials of the latest technology because of their excellent and desired mechanical aspects. Therefore, electronic, elastic, mechanical and anisotropic properties of ZrTiX4 (X=Cr, Mo, W) alloys were probed in this work for the first time via density functional theory (DFT) calculations. The computed electronic band structures disclose the metallic nature of all alloys. Further, the calculated elastic stiffness constants and linking mechanical data of all alloys demonstrate mechanical stability. All surveyed alloys display ductile mechanical character where ZrTiCr4 and ZrTiMo4 alloys are found to be more ductile than ZrTiW4. On the other hand, ZrTiW4 was determined to be approximately two times harder than the ZrTiCr4 and ZrTiMo4 alloys with a Vickers Hardness value of 8.47 GPa. Both numerical and three-dimensional (3D) analyses reveal the presence of the elastic anisotropy in ZrTiX4 (X=Cr, Mo, W) alloys.

show abstract

Section: Results and Discussion -mentioning

confidence: 99%

Section: Results and Discussion -mentioning

confidence: 99%

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

Uğur¹,

Uğur²,

Ozdemir³

et al. 2022

EPL

View full text Add to dashboard Cite

show abstract

“…The B2 structure is commonly observed for many compounds in their thermodynamic phase diagram [8,9]. In recent years, several properties of the B2 compounds have been studied within the DFT calculations: For example, the stability trend in CuZn, AgZn, and AuZn [10], the * Electronic address: shota o@gifu-u.ac.jp disordered phase in FeAl [11], the finite temperature effect in HgMg [12], and the metastability in the Cu-based compounds [13]. In this paper, we study the trends of structural and electronic properties of AAu in the B2 structure (A = Rb, Cs, and Fr).…”

mentioning

confidence: 99%

Hypothetical FrAu: An outlier in the B2 compounds

Ono

2021

Preprint

View full text Add to dashboard Cite

The ordered alloys of alkali metals (Rb and Cs) and gold (Au) have the B2 (CsCl-type) structure and show a semiconducting property, irrespective to the metallic constituents. Francium (Fr) is classed as an alkali metal and is expected to form the B2 structure with Au. However, it is difficult to synthesize such a compound experimentally due to a half-life of a few ten minutes in the Fr atom. In this paper, by using the first-principles method, we study the structural and electronic properties of FrAu in the B2 structure. The FrAu has a relatively large lattice constant and a relatively small bulk modulus among 310 B2 compounds. The profiles of the electron and phonon band structures of the FrAu are quite similar to those of the CsAu. We predict that the FrAu is included to one of the ionic compounds as well as the RbAu and CsAu.

show abstract

Effects of Mg doping on physical properties of zinc-blende mercury selenide HgSe compound

Selmani¹,

Labrim²,

Bouaydi³

et al. 2022

Physica B: Condensed Matter

View full text Add to dashboard Cite

Structural, Vibrational, Electronic and Thermodynamical properties of B2–HgMg amalgam: A DFT study

Cited by 5 publications

References 37 publications

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

Hypothetical FrAu: An outlier in the B2 compounds

Effects of Mg doping on physical properties of zinc-blende mercury selenide HgSe compound

Contact Info

Product

Resources

About

Structural, Vibrational, Electronic and Thermodynamical properties of B2–HgMg amalgam: A DFT study

Cited by 5 publications

References 37 publications

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX4 alloys via density functional theory

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX4 alloys via density functional theory

Hypothetical FrAu: An outlier in the B2 compounds

Effects of Mg doping on physical properties of zinc-blende mercury selenide HgSe compound

Contact Info

Product

Resources

About

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory

Probing the electronic, elastic, mechanical and anisotropic features of ZrTiX₄ alloys via density functional theory