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

Pan, Yong

doi:10.1007/s11665-021-05620-8

Cited by 23 publications

(9 citation statements)

References 75 publications

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“…In order to investigate the mechanical parameters of Zr 4 C 4 , bulk modulus B (Pa), shear modulus G (Pa), Young's modulus E (Pa), Poisson's ratio ν , G / B ratio, Cauchy pressure C′ (Pa), universal anisotropy index A u , hardness H (Pa), and machinability index μ M for a polycrystalline material with cubic crystal system can be calculated from by using Voigt–Reuss–Hill approximations [48–55], as follows:

B goodbreak= B_{V} goodbreak= B_{R} goodbreak= \frac{C_{11} + 2 C_{12}}{3}

G_{V} goodbreak= \frac{C_{11} - C_{12} + 3 C_{44}}{5}

G_{R} goodbreak= \frac{5 ((), C_{11} goodbreak- C_{12}) C_{44}}{4 C_{44} + 3 ((), C_{11} goodbreak- C_{12})}

G goodbreak= \frac{G_{V} + G_{R}}{2}

E goodbreak= \frac{9 italicBG}{3 B + G}

v goodbreak= \frac{3 B - 2 G}{2 ((), 3 B goodbreak+ G)}

C' goodbreak= \frac{C_{12} - C_{44}}{2}

A^{u} goodbreak= 5 \frac{G_{normalV}}{G_{normalR}} goodbreak+ \frac{B_{normalV}}{B_{normalR}} goodbreak- 6

…”

Section: Resultsmentioning

confidence: 99%

“…As shown in Table 3, our theoretical elastic constants are consistent with the experimental values [45,46] and other theoretical results [34,35,47]. By comparing the three elastic constants, we find that C In order to investigate the mechanical parameters of Zr 4 C 4 , bulk modulus B (Pa), shear modulus G (Pa), Young's modulus E (Pa), Poisson's ratio ν, G/B ratio, Cauchy pressure C 0 (Pa), universal anisotropy index A u , hardness H (Pa), and machinability index μ M for a polycrystalline material with cubic crystal system can be calculated from by using Voigt-Reuss-Hill approximations [48][49][50][51][52][53][54][55], as follows:…”

Section: Mechanical and Thermal Propertiesmentioning

confidence: 99%

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Pressure‐induced enhancement of mechanical performance in ZrC system

Yong

Chang

Low

et al. 2022

Int J of Quantum Chemistry

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Superhard materials are indispensable for use in cutting and polishing, as well as for nuclear reactor construction. As a candidate for hard material, ZrC has been extensively studied but not in its pressurized phase. Through evolutionary algorithm and density functional theory, we narrowed down the stoichiometry of Zr and C elements at various elevated pressures. The semimetal property of Zr4C4 continues to exist at high pressures but with lower electrical conductivity. Ionic and covalent bonding coexist around the pseudogap for high pressure phases. Both elastic constants and elastic moduli are found to increase steadily with surrounding pressure, connoting the superior mechanical and thermal characteristics of Zr4C4. This can be seen in the increased hardness values, higher melting temperatures, and better machinability indices for Zr4C4 as pressure rises. The predicted G/B and Poison's ratios have both agreed that Zr4C4 exhibits a transition from brittle to ductile behavior when the applied pressure goes above 85 GPa, displaying an overall improved mechanical performance.

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B goodbreak= B_{V} goodbreak= B_{R} goodbreak= \frac{C_{11} + 2 C_{12}}{3}

G_{V} goodbreak= \frac{C_{11} - C_{12} + 3 C_{44}}{5}

G_{R} goodbreak= \frac{5 ((), C_{11} goodbreak- C_{12}) C_{44}}{4 C_{44} + 3 ((), C_{11} goodbreak- C_{12})}

G goodbreak= \frac{G_{V} + G_{R}}{2}

E goodbreak= \frac{9 italicBG}{3 B + G}

v goodbreak= \frac{3 B - 2 G}{2 ((), 3 B goodbreak+ G)}

C' goodbreak= \frac{C_{12} - C_{44}}{2}

A^{u} goodbreak= 5 \frac{G_{normalV}}{G_{normalR}} goodbreak+ \frac{B_{normalV}}{B_{normalR}} goodbreak- 6

…”

Section: Resultsmentioning

confidence: 99%

Section: Mechanical and Thermal Propertiesmentioning

confidence: 99%

Pressure‐induced enhancement of mechanical performance in ZrC system

Yong

Chang

Low

et al. 2022

Int J of Quantum Chemistry

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“…51,52 The valence electron contributions of Mo, Ta, Si, and C were 4d 5 5s, 1 5d 3 6s, 2 3s 2 p 2 , and 2s 2 2p. 2 To ensure the accuracy, the cutoff can be set to 400 eV. The Monkhorst-pack scheme is applied to the k points of the grid dividing the Brillouin zone.…”

Section: Model and Calculation Methodsmentioning

confidence: 99%

“…With the development of the aerospace and automotive industries, the traditional Ni-based superalloys are difficult to meet the requirements of the future hightemperature materials with the high melting point and excellent mechanical properties. [1][2][3][4][5][6][7][8][9] Therefore, it is necessary to explore novel high-temperature structural materials that can be used in higher operating temperatures. [10][11][12][13] Among these high-tempera materials, transition metal silicides have attracted much attention as candidate materials to replace Ni-based superalloys.…”

Section: Introductionmentioning

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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“…Among these high-temperature materials, transition metal aluminides have been intensively studied due to the high-temperature strength, low density, and good oxidation resistances [14][15][16][17][18][19]. Obviously, the aluminides not only improve the oxidation resistance of high-temperature materials, but also reduce the density and cost [20,21].…”

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

Cited by 23 publications

References 75 publications

Pressure‐induced enhancement of mechanical performance in ZrC system

Pressure‐induced enhancement of mechanical performance in ZrC system

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

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

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

Cited by 23 publications

References 75 publications

Pressure‐induced enhancement of mechanical performance in ZrC system

Pressure‐induced enhancement of mechanical performance in ZrC system

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

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

Contact Info

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