Investigation of Improvement of Electronic Properties and Ductility of RuAl2 Semiconducting Material by Boron Doping Using First-Principles Calculations

Yong, Pan; Guan, Weiming

doi:10.1007/s11837-018-3283-4

Cited by 7 publications

(2 citation statements)

References 38 publications

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“…So it must be studied their elastic modulus [56]. According to the V-R-H model [57,58], the elastic modulus of the crystal can be calculated by using the elastic constant. The corresponding formula is as follows:…”

Section: Model and Calculated Methodsmentioning

confidence: 99%

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂

Pan

2021

Int J of Quantum Chemistry

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Mo 5 SiB 2 is an ideal candidate for high temperature material. Although the D8 l -Mo 5 SiB 2 has been published, the other phases and the related properties of Mo 5 SiB 2 are still unclear. Here, two possible Mo 5 SiB 2 phases (D8 m -Mo 5 SiB 2 and Cmcm-Mo 5 SiB 2 ) are predicted by using the first principles method. The structural stability, mechanical properties, melting point and electronic structure of Mo 5 SiB 2 are studied. The results show that the D8 m -Mo 5 SiB 2 and Cmcm-Mo 5 SiB 2 are thermodynamically and dynamically stables. The calculated bulk elastic modulus, shear modulus and Young's modulus of the Cmcm-Mo 5 SiB 2 are close to D8 l -Mo 5 SiB 2 . In addition, the predicted Cmcm-Mo 5 SiB 2 has high melting point (2518.5 C) compared to the D8 l -Mo 5 SiB 2 and D8 m -Mo 5 SiB 2 . In particular, the predicted D8 m -Mo 5 SiB 2 exhibits better plasticity than the D8 l -Mo 5 SiB 2 . The calculated density of states and Mulliken overlap population shows that the D8 m -Mo 5 SiB 2 and Cmcm-Mo 5 SiB 2 all exhibit metallic behavior. The metallic behavior mainly depends on the electronic interaction between Mo atom and B atom near Fermi level. Furthermore, the bond length of Mo-B bond in the D8 m -Mo 5 SiB 2 is longer than the other two structures, which may be the reason why the ductility of the former is better than the latter. K E Y W O R D S first-principles method, mechanical properties, melting point, Mo 5 SiB 2 , structural prediction 1 | INTRODUCTION The search for excellent high-temperature materials is also a big challenge for the development of modern industrial [1-8]. Mo 5 SiB 2 ternary silicide is regarded as an ideal candidate material for aero-engine turbine blades and industrial gas turbine hot-end components because of its high melting point, good mechanical properties and good oxidation resistance [9-15]. In 1957, Nowotny et al. have been studied the phase diagram of Mo-Si-B ternary silicide by using the phase diagram method. The Mo-Si-B ternary phase is discovered for the first time [16]. In 1958, Aronsson discovered by powder photography that this Mo-Si-B ternary phase has a body-centered tetragonal structure (D8 l ) similar to Cr 5 B 3 , and gave its lattice parameters a = b = 6.02 Å, c = 11.07 Å [17]. As we all know, the good oxidation resistance, excellent mechanical properties and good ductility are necessary conditions for high temperature materials [18][19][20][21][22][23][24]. In terms of mechanical properties, Mo 5 SiB 2 ternary silicide has high single crystal elastic constants at room temperature (RT): C 11 = 480 GPa, C 33 = 415 GPa, C 12 = 166 GPa, C 13 = 197GPa, C 44 = 174GPa and C 66 = 143 GPa [25]. Furthermore, the bulk elastic modulus, shear modulus and Young's modulus of Mo 5 SiB 2 are 271GPa, 152GPa and 385GPa, which indicate that Mo 5 SiB 2 is an extremely high temperature material [26]. In addition, it is found that there are numerous dislocations in the Mo 5 SiB 2 crystal, which will benefit its ductility [27,28]. In terms of oxidation resistance, Akinc et al. have been ...

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Section: Model and Calculated Methodsmentioning

confidence: 99%

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂

Pan

2021

Int J of Quantum Chemistry

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“…Noble metal nanoparticles have been widely used in many industrial fields from the magnetic storage, hightemperature materials to the biomedical and catalytic systems: hydrogen evolution reaction and oxygen reduction reaction because of the excellent physical properties and good catalytic activity. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] Compared to the pure Pt, numerous works have shown that the NiPt nanoparticles exhibit excellent cyclic voltammetry properties and good electrochemically active surface area, which can enhance the catalytic activity of pure platinum (Pt) and reduce the cost of Pt catalyst. [17][18][19][20][21] Therefore, the NiPt nanoparticle is a fascinating magnetic storage material owing to the excellent magnetic behavior.…”

Section: Introductionmentioning

confidence: 99%

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Pan

Chen

2020

Int J Energy Res

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Noble metal nanoparticles are attractive catalytic materials because of the excellent physical and chemical properties. However, the structural stability and hydrogenation mechanism of NiPt nanoparticle are not entirely unclear due to the structural feature. We apply the first-principles calculations to study the structure, mechanical and electronic properties of NiPt nanoparticle. In particular, the hydrogenation mechanism of NiPt is studied. Here, four nanoparticles (line, ladder, saw tooth and triangular) and three crystal structures (cubic and tetragonal) are considered. The calculated results show that the crystal NiPt is more thermodynamically stable than the nanoparticles. We first find that the NiPt with tetragonal structure (P4/mmm) is a stable phase among these crystal structures. The calculated lattice parameters of the tetragonal NiPt are a = 2.731 Å and c = 3.664 Å. In addition, the tetragonal structure is mechanically stable. In particular, it is found that the hydrogen (H) occupies the octahedral interstice site in comparison to the tetrahedral interstice site. Essentially, the hydrogenation behavior of NiPt is attributed to the strong hybridization between H and NiPt.

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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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Investigation of Improvement of Electronic Properties and Ductility of RuAl2 Semiconducting Material by Boron Doping Using First-Principles Calculations

Cited by 7 publications

References 38 publications

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

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

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Investigation of Improvement of Electronic Properties and Ductility of RuAl2 Semiconducting Material by Boron Doping Using First-Principles Calculations

Cited by 7 publications

References 38 publications

Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB2

Prediction the structure, mechanical properties and melting point ofD8m‐Mo5SiB2andCmcm‐Mo5SiB2

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

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

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Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂

Prediction the structure, mechanical properties and melting point ofD8_m‐Mo₅SiB₂andCmcm‐Mo₅SiB₂