Stability, Mechanical Properties and Electronic Properties of X3Si (X=V, Nb, Cr, Mo and W) from First Principles Calculations

2018 ◽  
Vol 913 ◽  
pp. 596-606
Author(s):  
He Wei ◽  
Yin Li Chen ◽  
Lan Su
Keyword(s):  
Mechanical Properties ◽  
High Temperature ◽  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
Metal Silicide ◽  
Electronic Density ◽  
Temperature Oxidation ◽  
Transition Metal Silicide ◽  
Metastable Structure

The transition metal silicide X3Si (X = V, Nb, Cr, Mo and W) was characterized by its low density, high melting point, high temperature hardness, high temperature resistance to wear, high temperature oxidation resistance and corrosion resistance in this paper. For the fields such as aerospace, gas turbine etc, with the application of a new generation of high temperature structural materials, transition metal silicide will be one of their candidate materials. The stability, crystal structure, mechanical properties, electronic properties, Debye temperature and hardness of X3Si(X=V, Nb, Cr, Mo and W) compounds were calculated employing electronic density functional theory (DFT) and the generalized gradient approximation (GGA). The results show that the remaining silicides have stable structures except that W3Si is a metastable structure in X3Si compounds. Based on the stress-strain theory, the bulk modulus, shear modulus, Young's modulus and Poisson's ratio of Cr3Si and Mo3Si were estimated by Voigt-Reuss-Hill method: 248.7 GPa, 158.9 GPa, 393.0 GPa, 0.24 and 249.2 GPa, 134.6 GPa, 342.1 GPa, 0.27. According to the state density (DOS) analysis, we can see that the valence band of X3Si compound is a combination of covalent bond and metal bond. The temperature of Debye of Cr3Si (645.1 K) in X3Si compound is the highest. The hardness of these silicon compounds is evaluated using a semi empirical hardness theory and the result shows that Cr3Si (10.96 GPa) is the hardest compound among them.

Elastic and Electronic Properties of Mg2Ca and Mg2Y Phases

2011 ◽  
Vol 233-235 ◽  
pp. 2231-2238 ◽  
Author(s):  
Meng Xue Zeng ◽  
Bi Yu Tang ◽  
Li Ming Peng ◽  
Wen Jiang Ding
Keyword(s):  
Mechanical Properties ◽  
Electronic Properties ◽  
Structural Stability ◽  
Density Functional ◽  
Elastic Anisotropy ◽  
Underlying Mechanism ◽  
Point Of View ◽  
Electronic Density ◽  
Energetic Point ◽  
Two Phases

Elastic and electronic properties of Mg2Ca and Mg2Y phases were investigated from first-principles calculations based on density functional theory. The optimized lattice parameters were found to be in excellent agreement with the available experimental value, and the structural stability was also studied from the energetic point of view. The five independent elastic constants were calculated, then the bulk modulus B, shear modulus G, Young’s modulus E and Poisson’s ratio ν of polycrystalline aggregates were derived, and the relevant mechanical properties Mg2Ca and Mg2Y phases were also further discussed. The elastic anisotropy of the two phases was also discussed in details. Finally, the electronic density of states and charge density distribution were also calculated to reveal the underlying mechanism of structural stability and mechanical properties.

Preparation of WC-TiC-Ni3Al-CaF2 functionally graded self-lubricating tool material by microwave sintering and its cutting performance

2020 ◽  
Vol 39 (1) ◽  
pp. 45-53 ◽  
Author(s):  
Siwen Tang ◽  
Rui Wang ◽  
Pengfei Liu ◽  
Qiulin Niu ◽  
Guoqing Yang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Temperature ◽  
Microwave Heating ◽  
Cutting Performance ◽  
Conventional Heating ◽  
Hard Alloys ◽  
Dry Cutting ◽  
Temperature Oxidation ◽  
Lubricating Material ◽  
Heating Technology

AbstractWith the concern of the environment, green dry cutting technology is getting more and more attention and self-lubricating tool technology plays an important role in dry cutting. Due to the demand for high temperature performance of tools during dry cutting process, cemented carbide with Ni3Al as the binder phase has received extensive attention due to its excellent high temperature strength and high temperature oxidation resistance. In this paper, WC-TiC-Ni3Al-CaF2 graded self-lubricating material and tools were prepared by microwave heating method, and its microstructure, mechanical properties and cutting performance were studied. Results show that gradient self-lubricating material can be quickly prepared by microwave heating technology, and the strength is equivalent to that of conventional heating technology. CaF2 not only plays a role in self-lubrication, but also refines the grain of the material. A reasonable gradient design can improve the mechanical properties of the material. When the gradient distribution exponent is n1 = 2, the material has high mechanical properties. Cutting experiments show that the WC-TiC-Ni3Al-CaF2 functional gradient self-lubricating tool has better cutting performance than the homogeneous WC-TiC-Ni3Al hard alloys.

scholarly journals First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

2015 ◽  
Vol 33 (2) ◽  
pp. 251-258
Author(s):  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Mustapha Ishak-Boushaki ◽  
Miloud Boutaleb ◽  
Abdelkader Tadjer
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
The Difference ◽  
Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

scholarly journals STRUCTURAL AND ELECTRONIC PROPERTIES OF TRANSITION METAL DI-CHALCOGENIDES (MX2) M=(Mo, W) AND X=(S, Se) IN BULK STATE: A FIRST-PRINCIPLES STUDY

2017 ◽  
Vol 22 (1) ◽  
pp. 41-50
Author(s):  
Ram Prasad Sedhain ◽  
Gopi Chandra Kaphle
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
Tight Binding ◽  
Calculated Data ◽  
Modern Technology ◽  
Fundamental Aspect ◽  
Bulk State ◽  
Error Bar ◽  
Structural And Electronic Properties

Transition metal di-chalcogenides (MX2) M=(Mo, W) and X=(S, Se) in bulk state are of great interest due to their diverse applications in the field of modern technology as well as to understand the fundamental aspect of Physics. We performed structural and electronic properties of selected systems using density functional theory implemented in Tight Binding Linear Muffin- tin Orbital (TBLMTO) approach with subsequent refinement. The structural optimization is performed through energy minimization process and lattice parameters of optimized structures for MoS2, MoSe2, WS2 and WSe2 are found to be 3.20Å, 3.34Å, 3.27Å and 3.34Å respectively, which are within the error bar less than 5% with experimental values. The band gaps for all TMDCs are found to be of indirect types with semiconducting behaviours. The values of band gap of MoS2, MoSe2, WS2 and WSe2 in bulk state are found to be 1.16eV, 108eV, 1.50eV and 1.29eV respectively which are comparable with experimental and previously calculated data. Due to the symmetric nature of up spin and down spin channels of Density of States (DOS) all the systems selected are found to be non magnetic. However it fully supports the results obtained from band structure calculations. The potential and charge distributions plots support the results. The charge density plots reveals the covalent nature of bond in (100) plane. However (110) plane shows mixed types of bonding.Journal of Institute of Science and TechnologyVolume 22, Issue 1, July 2017, page: 41-50

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