New insight into the structural stability, ductility and melting point of Mo5SiB2 under high-pressure environment

Pu, Delin; Pan, Yong

doi:10.1016/j.vacuum.2021.110727

Cited by 70 publications

(20 citation statements)

References 62 publications

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“…According to the Pugh criterion, 67 the B/G ratio can be used to judge the ductility of a material. 68 According to this criterion, when B/G is less than 1.75, the material exhibits brittle behavior. Otherwise, it is a ductile material.…”

Section: Resultsmentioning

confidence: 99%

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

Pan

2021

J Am Ceram Soc.

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Although the TM-Si-C ternary compounds are promising advanced ceramics, the solution mechanism of C element in TM-Si matrix is entirely unclear. In particular, the influence of C on the mechanical properties of TM-Si matrix is no clear. To solve the problem, we apply the first-principles calculations to study the occupied mechanism of C in TM 5 Si 3 silicides. In addition, the influence of C element on the mechanical properties of TM 5 Si 3 is further studied. Here, two typical TM 5 Si 3 phases: D8 l -Ta 5 Si 3 and D8 m -Mo 5 Si 3 are considered. For C-doping, six C interstitial sites,

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Section: Resultsmentioning

confidence: 99%

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

Pan

2021

J Am Ceram Soc.

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“…On the contrary, the imaginary phonon frequency indicates the dynamical unstability. 52,53 To estimate the dynamical stability, Figure 2 shows the calculated phonon dispersion of the perfect α-Ga 2 O 3 , O vacancy, and Ga vacancy. It is concluded that the perfect α-Ga 2 O 3 , O vacancy, and Ga vacancy have dynamic stability because no imaginary phonon frequency is found in these oxides.…”

Section: Computational Detailsmentioning

confidence: 99%

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

Pan

2022

Intl J of Energy Research

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The Ga 2 O 3 is a promising semiconductor, which is used in electric vehicles and 5G. However, the role of point defect of α-Ga 2 O 3 is unknown. To solve the problem, here, the influence of vacancy on the electronic and optical properties of α-Ga 2 O 3 is studied by the first-principles calculations. Two typical vacancies, O vacancy and Ga vacancy, were designed. The calculated resultsshow that the α-Ga 2 O 3 prefers to form O vacancy in comparison to the Ga vacancy. Furthermore, the calculated band gap of α-Ga 2 O 3 is 2.970 eV. However, the calculated band gap of O vacancy and Ga vacancy is 3.556 and 3.201 eV, which is bigger than the perfect α-Ga 2 O 3 . Essentially, the wide band gap is that the removed atom results in a band shift from the Fermi level to the high-energy regions. The change of band gap of these oxides is affirmed by the dielectric function. Finally, it is found that the α-Ga 2 O 3 oxide shows ultraviolet properties, which are in good agreement with the Ping and Berhanuddin's result. However, the calculated optical adsorption coefficient shows that the O vacancy induces the movement from the ultraviolet region to the visible light. The O vacancy and Ga vacancy weaken the storage optical properties of α-Ga 2 O 3 based on the analysis of loss function functional. K E Y W O R D Sα-Ga 2 O 3 , electronic properties, first-principles calculations, optical properties, vacancy

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“…Inside the aircraft cabin, it is estimated that the mass distribution of the seats is 42-44% of aluminum, 9.5-15% of plastics and 7.8-10% of steel [8,9]; replacing these with magnesium will significantly affect the overall performance. However, magnesium-based materials are still not employed in these applications due to the previously imposed ban on the use of magnesium in aircraft due to its high affinity for oxygen (i.e., low oxidation resistance) [10,11].…”

Section: Introductionmentioning

confidence: 99%

Microstructure, Mechanical and Ignition Characteristics of Si3N4 Reinforced Magnesium Matrix Nanocomposites

et al. 2022

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Lightweight magnesium-based materials have received attention in the automobile sector as a solution to minimize fuel consumption and greenhouse gas emissions. Magnesium has great weight-reduction potential in the aerospace sector, but its low ignition temperature limits its utilization. Improving magnesium’s ignition resistance is critical for aerospace applications. The present study developed Mg/Si3N4 nanocomposites to improve the ignition resistance to address this limitation. The nanocomposites were prepared by ultrasonically-assisted stir casting with 0.5, 1, and 1.5 vol% Si3N4 nanoparticles. The effect of Si3N4 nanoparticles on the ignition and compression characteristics was examined. SEM micrographs showed the homogeneous dispersion of Si3N4 nanoparticles with negligible clustering. Notably, the nanocomposites’ ignition resistance was increased by increasing the vol% of the Si3N4 nanoparticles. Adding 1.5 vol% Si3N4 nanoparticles resulted in the highest ignition temperature of 614 °C, 34 °C higher than pure magnesium. Similarly, the compressive properties were enhanced with the progressive addition of Si3N4 nanoparticles. The inclusion of 1.5 vol% Si3N4 nanoparticles resulted in a maximum compressive yield strength of 118 MPa and ultimate compressive strength of 323 MPa.

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New insight into the structural stability, ductility and melting point of Mo5SiB2 under high-pressure environment

Cited by 70 publications

References 62 publications

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃

Microstructure, Mechanical and Ignition Characteristics of Si3N4 Reinforced Magnesium Matrix Nanocomposites

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New insight into the structural stability, ductility and melting point of Mo5SiB2 under high-pressure environment

Cited by 70 publications

References 62 publications

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

First‐principles investigation of solution mechanism of C in TM‐Si‐C matrix as the potential high‐temperature ceramics

First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga 2 O 3

Microstructure, Mechanical and Ignition Characteristics of Si3N4 Reinforced Magnesium Matrix Nanocomposites

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First‐principles investigation of the influence of point defect on the electronic and optical properties of α‐Ga ₂ O ₃