Theoretical study of elastic and electronic properties of Al5Mo and Al5W intermetallics under pressure

Wang, Mingliang; Chen, Zhe; Xia, Cunjuan; Wu, Yi; Chen, Dong

doi:10.1016/j.matchemphys.2017.05.032

Cited by 16 publications

(5 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Many crystals are elastically anisotropic materials. Many crystalline materials display elastic anisotropy, which, is an important property in various engineering applications [36].…”

Section: Elastic Propertiesmentioning

confidence: 99%

“…The metallicity for metallic compounds can be obtained below by equation ( 4 Here, T, is the temperature, n m and n e are the thermally excited electrons and the valence electron density of the cell, respectively, DOS f is the DOS value at the Fermi level in the unit state/eV cell, k B is the Boltzmann constant, n e is calculated by ne = N/V cell , N is the total number of valence electrons, and V cell is the cell volume. The metallicity calculated by substituting the DOS at Fermi level into equation (4) is 0.071(0 GPa), 0.052 (30 GPa), 0.041(60 GPa), signifying that the metallicity decreased with increasing pressure [36,40,47]. Partial electronic density of states and total electronic density of states (PDOS and TDOS) data were plotted in figure 7 to analyze the contributions from the atoms to the bands.…”

Section: Electronic Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect

Durukan

2023

Phys. Scr.

View full text Add to dashboard Cite

In this study, the effect of pressure on the structural, elastic, anisotropy, electronic, phonon, and optical properties of the IrAl compound in B2 structure was investigated by the first-principles method. The lattice constant, volume, density, and bulk modulus parameters were compared with theoretical and experimental data at zero pressure, and their variations with pressure effect were also examined. The IrAl compound fullfills the Born criteria at all pressure values, indicating structural stability, as no instability is observed even with increasing pressure. The compound exhibits ductile properties according to Paugh ratio (B/G), Cauchy pressure (C12-C44, C’’), and Poisson ratio () criteria. Electronically metallic in nature, it has maintained this nature with pressure variation. The absence of negative frequencies in the phonon dispersion curve explains that the compound is dynamically stable. Mulliken Atom Populations analysis was used to understand the bond properties between Ir-Al atoms, focusing on charge transfer and ionicity. The complex dielectric function was employed to determine the optical properties and evaluate their variations under pressure. Finally, the effect of pressure on the physical and electronic properties of the IrAl compound useful for coating applications were evaluated.

show abstract

“…Many crystals are elastically anisotropic materials. Many crystalline materials display elastic anisotropy, which, is an important property in various engineering applications [36].…”

Section: Elastic Propertiesmentioning

confidence: 99%

Section: Electronic Propertiesmentioning

confidence: 99%

Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect

Durukan

2023

Phys. Scr.

View full text Add to dashboard Cite

show abstract

“…It was reported also [11] that MoAl 12 , MoAl 5 , MoAl 4 , Mo 3 Al 8 and Mo 3 Al IMCs possess thermodynamic and dynamic stabilities, which are depended on the Mo content so that Mo 3 Al 8 is the most stable IMC as compared to other ones, and bulk modulus of Al-Mo alloys tends to grow with the Mo content [11]. Mingliang Wang et al [7] established that the calculated bulk elasticity and shear moduli of MoAl 5 were 115.7 GPa and 95.0 GPa, respectively. Eumann M. et al [6] demonstrated that Mo 3 Al had a yield stress of 1600 MPa and high brittleness.…”

Section: Introductionmentioning

confidence: 96%

“…However, their working temperatures are less than those of refractory metal aluminides [2][3][4][5]. Molibdenum aluminides are attracting more and more attention of the researchers since they possess a combination of high melting temperature and thermal stability with high mechanical characteristics [6][7][8]. Their resistance to oxidizing is also very high because of the formation of passivation Al 2 O 3 film [9].…”

Section: Introductionmentioning

confidence: 99%

Microstructural Evolution of AA5154 Layers Intermixed with Mo Powder during Electron Beam Wire-Feed Additive Manufacturing (EBAM)

Zykova

Чумаевский

Vorontsov

et al. 2022

Metals

View full text Add to dashboard Cite

AA5154 aluminum alloy wall was built using EBAM where the wall’s top layers were alloyed by depositing and then remelting a Mo powder-bed with simultaneous transfer of aluminum alloy from the AA5154 wire. The powder-beds with different concentrations of Mo such as 0.3, 0.6, 0.9 and 1.2 g/layer were used to obtain composite AA5154/Mo samples. All samples were characterized by inhomogeneous structures composed of as-deposited AA5154 matrix with coarse unreacted Mo articles and intermetallic compounds (IMC) such as Al12Mo, Al5Mo, Al8Mo3, Al18Mg3Mo2 which formed in the vicinity of these Mo particles. The IMC content increased with the Mo powder-bed concentrations. The AA5154 matrix grains away from the Mo particles contained Al-Fe grain boundary precipitates. Mo-rich regions in the 0.3, 0.6, 0.9 and 1.2 g/layer Mo samples had maximum microhardness at the level of 2300, 2600, 11,500 and 9000 GPa, respectively. Sliding pin-on-steel disk test showed that wear of A5154/Mo composite reduced as compared to that of as-deposited AA5154 due to composite structure, higher microhardness as a well as tribooxidation of Al/Mo IMCs and generation of mechanically mixed layers containing low shear strength Mo8O23 and Al2(MoO4)3 oxides.

show abstract

“…Theoretical and experimental pressure-dependent elastic properties of various materials are available in different studies in literature [18,[21][22][23][24][25][26][27][28][29][30][31]. The elastic properties of different gas hydrates are available in literature; however, there are only some studies on the pressure dependence of gas hydrates' elastic characteristics.…”

Section: Introductionmentioning

confidence: 99%

First-Principles Elastic and Anisotropic Characteristics of Structure-H Gas Hydrate under Pressure

Daghash¹,

Servio²,

Rey³

2021

Crystals

View full text Add to dashboard Cite

Evaluating gas hydrates properties contributes valuably to their large-scale management and utilization in fundamental science and applications. Noteworthy, structure-H (sH) gas hydrate lacks a comprehensive characterization of its structural, mechanical, and anisotropic properties. Anisotropic and pressure dependent properties are crucial for gas hydrates’ detection and recovery studies. The objective of this work is the determination of pressure-dependent elastic constants and mechanical properties and the direction-dependent moduli of sH gas hydrates as a function of guest composition. First-principles DFT computations are used to evaluate the mechanical properties, anisotropy, and angular moduli of different sH gas hydrates under pressure. Some elastic constants and moduli increase more significantly with pressure than others. This introduces variations in sH gas hydrate’s incompressibility, elastic and shear resistance, and moduli anisotropy. Young’s modulus of sH gas hydrate is more anisotropic than its shear modulus. The anisotropy of sH gas hydrates is characterized using the unit cell elastic constants, anisotropy factors, and the angular dependent moduli. Structure-properties composition correlations are established as a function of pressure. It is found that compressing filled sH gas hydrates increases their moduli anisotropy. Differences in atomic bonding across a crystal’s planes can be expected in anisotropic structures. Taken together the DFT-based structure–properties–composition relations for sH gas hydrates provide novel and significant material physics results for technological applications.

show abstract

Theoretical study of elastic and electronic properties of Al5Mo and Al5W intermetallics under pressure

Cited by 16 publications

References 52 publications

Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect

Mechanical, vibration, and optical properties of IrAl intermetallic compound via DFT calculations: high-pressure effect

Microstructural Evolution of AA5154 Layers Intermixed with Mo Powder during Electron Beam Wire-Feed Additive Manufacturing (EBAM)

First-Principles Elastic and Anisotropic Characteristics of Structure-H Gas Hydrate under Pressure

Contact Info

Product

Resources

About