Experimental and Theoretical Investigation of Origin of Mechanical Properties and Fracture Mechanism of Pt3Zr High-Temperature Material

Pan, Yong

doi:10.1007/s11837-020-04126-3

Cited by 10 publications

(1 citation statement)

References 50 publications

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“…With the development of aerospace and automotive industries, the adjustment of physical, mechanical, and thermodynamic properties has received great interest for their high-temperature applications [1][2][3][4][5][6][7][8][9]. Owing to complex environment (such as high-temperature strength, oxidation, and corrosive medium) under high temperature, the great challenge is to adjust the balance among the high-temperature strength, oxidation resistance, and thermodynamic properties [10][11][12][13].…”

Section: Introductionmentioning

confidence: 99%

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

Pan

2021

Int J of Quantum Chemistry

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Despite of the potential high-temperature technological applications of MoAl 3 alloy because of high-temperature strength and good oxidation resistance, the structure and related properties of the monoclinic TMAl 3 aluminides are entirely unclear. Here, we apply the first-principles calculation to study the structure, elastic, electronic, and thermodynamic properties of the monoclinic TMAl 3 . Five novel monoclinic TMAl 3 aluminides: ScAl 3 , TiAl 3 , VAl 3 , CrAl 3 , and WAl 3 are first predicted. The result shows that the hardness of the monoclinic TiAl 3 is 13.0 GPa, which is larger than the tetragonal TiAl 3 . In particular, the calculated elastic modulus and hardness of WAl 3 are larger than the other TMAl 3 because of the heavy valence electronic density of metal W. Importantly, it is first found that the monoclinic MoAl 3 shows the semiconductor properties with the band gap of 0.047 eV. In addition, the calculated Debye temperature of the monoclinic CrAl 3 is 537.6 K, which is larger than the other monoclinic TMAl 3 . Essentially, the thermal stability of the monoclinic TMAl 3 relies on the vibration of Al and Al Al bond.

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Section: Introductionmentioning

confidence: 99%

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

Pan

2021

Int J of Quantum Chemistry

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Insight into the Mechanical Properties and Fracture Behavior of Pt3Al Coating by Experiment and Theoretical Simulation

Pan

2021

J. of Materi Eng and Perform

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First-Principles Investigation of the Structural, Mechanical, and Thermodynamic Properties of Hexagonal and Cubic MoAl5 Alloy

Pan

2021

J. of Materi Eng and Perform

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The improvement in overall properties is a big challenge for the development of high-temperature materials. The refractory Al-rich MoAl 5 is a potential high temperature alloy due to the excellent oxidation resistance and high mechanical properties. However, the correlation between structural and overall properties of MoAl 5 is unclear. In this work, the structural stability, elastic and thermodynamic properties of MoAl 5 are studied by the first-principles calculations. Two phases: hexagonal and cubic structures, are considered. The result shows that the hexagonal MoAl 5 is a table phase. Compared to the cubic MoAl 5 , the hexagonal MoAl 5 exhibits high bulk modulus, shear modulus and Young modulus due to the strong localized hybridization between Mo and Al. Here, it is found that the calculated bulk modulus, shear modulus and Young modulus of the hexagonal MoAl 5 are 119, 98 and 230GPa. Finally, the high temperature thermodynamic properties of MoAl 5 are related to the vibration of Al atom and Al-Mo bond, which is demonstrated by the density of state and chemical bonding.

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Experimental and Theoretical Investigation of Origin of Mechanical Properties and Fracture Mechanism of Pt3Zr High-Temperature Material

Cited by 10 publications

References 50 publications

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

Insight into the Mechanical Properties and Fracture Behavior of Pt3Al Coating by Experiment and Theoretical Simulation

First-Principles Investigation of the Structural, Mechanical, and Thermodynamic Properties of Hexagonal and Cubic MoAl5 Alloy

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Experimental and Theoretical Investigation of Origin of Mechanical Properties and Fracture Mechanism of Pt3Zr High-Temperature Material

Cited by 10 publications

References 50 publications

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl3‐type aluminides

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl3‐type aluminides

Insight into the Mechanical Properties and Fracture Behavior of Pt3Al Coating by Experiment and Theoretical Simulation

First-Principles Investigation of the Structural, Mechanical, and Thermodynamic Properties of Hexagonal and Cubic MoAl5 Alloy

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About

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides

New insight into the structural, mechanical, electronic, and thermodynamic properties of the monoclinicTMAl₃‐type aluminides