Mechanical properties and chemical bonding characteristics of Cr7C3 type multicomponent carbides

2011 ◽  
Vol 109 (2) ◽  
pp. 023507 ◽  
Author(s):  
B. Xiao ◽  
J. Feng ◽  
C. T. Zhou ◽  
Y. H. Jiang ◽  
R. Zhou
Keyword(s):  
Mechanical Properties ◽  
Chemical Bonding ◽  
Bonding Characteristics

Mechanical properties and chemical bonding characteristics of WC and W2C compounds

2014 ◽  
Vol 40 (2) ◽  
pp. 2891-2899 ◽  
Author(s):  
YangZhen Liu ◽  
YeHua Jiang ◽  
Rong Zhou ◽  
Jing Feng
Keyword(s):  
Mechanical Properties ◽  
Chemical Bonding ◽  
Bonding Characteristics

Effect of Chemical Bonding Characteristics on Ordering Structure in Li Spinel Oxides

2018 ◽  
Vol 29 (2) ◽  
pp. 1805972 ◽  
Author(s):  
Hyewon Ryoo ◽  
Sang-Gil Lee ◽  
Jin-Gyu Kim ◽  
Sung-Yoon Chung
Keyword(s):  
Chemical Bonding ◽  
Spinel Oxides ◽  
Bonding Characteristics

scholarly journals Effects of Nitrogen Flow Ratio on Structures, Bonding Characteristics, and Mechanical Properties of ZrNx Films

Coatings ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 476 ◽  
Author(s):  
Yi-En Ke ◽  
Yung-I Chen
Keyword(s):  
Mechanical Properties ◽  
Photoelectron Spectroscopy ◽  
Structural Variation ◽  
Nitrogen Flow ◽  
Flow Ratio ◽  
X Ray ◽  
Direct Current Magnetron Sputtering ◽  
Nanoindentation Hardness ◽  
Bonding Characteristics ◽  
Dominant Phase

ZrNx (x = 0.67–1.38) films were fabricated through direct current magnetron sputtering by a varying nitrogen flow ratio [N2/(Ar + N2)] ranging from 0.4 to 1.0. The structural variation, bonding characteristics, and mechanical properties of the ZrNx films were investigated. The results indicated that the structure of the films prepared using a nitrogen flow ratio of 0.4 exhibited a crystalline cubic ZrN phase. The phase gradually changed to a mixture of crystalline ZrN and orthorhombic Zr3N4 followed by a Zr3N4 dominant phase as the N2 flow ratio increased up to >0.5 and >0.85, respectively. The bonding characteristics of the ZrNx films comprising Zr–N bonds of ZrN and Zr3N4 compounds were examined by X-ray photoelectron spectroscopy and were well correlated with the structural variation. With the formation of orthorhombic Zr3N4, the nanoindentation hardness and Young’s modulus levels of the ZrNx (x = 0.92–1.38) films exhibited insignificant variations ranging from 18.3 to 19.0 GPa and from 210 to 234 GPa, respectively.

Chemically driven surface effects in polar intermetallic topological insulators A3Bi

2018 ◽  
Vol 20 (41) ◽  
pp. 26372-26385 ◽  
Author(s):  
I. P. Rusinov ◽  
P. Golub ◽  
I. Yu. Sklyadneva ◽  
A. Isaeva ◽  
T. V. Menshchikova ◽  
...  
Keyword(s):  
Alkali Metal ◽  
General Formula ◽  
Chemical Bonding ◽  
Electronic Spectra ◽  
Topological Insulators ◽  
Surface Effects ◽  
Bulk Properties ◽  
Polar Intermetallics ◽  
Bonding Characteristics ◽  
Bonding Patterns

Surface electronic spectra, surface and bulk properties as well as the underlying chemical bonding characteristics in topological insulators with complex bonding patterns are considered for the example of cubic, polar intermetallics KNa2Bi, K3Bi and Rb3Bi (with the general formula A3Bi, A – alkali metal).

scholarly journals Effects of Doped Elements (Si, Cr, W and Nb) on the Stability, Mechanical Properties and Electronic Structures of MoAlB Phase by the First-Principles Calculation

Materials ◽  
2020 ◽  
Vol 13 (19) ◽  
pp. 4221
Author(s):  
Yongxin Jian ◽  
Zhifu Huang ◽  
Yu Wang ◽  
Jiandong Xing
Keyword(s):  
Mechanical Properties ◽  
Chemical Bonding ◽  
First Principles ◽  
Electronic Structures ◽  
Density Functional ◽  
Formation Enthalpy ◽  
First Principles Calculation ◽  
Elemental Doping ◽  
The Stability ◽  
W Doping

First-principles calculations based on density functional theory (DFT) have been performed to explore the effects of Si, Cr, W, and Nb elements on the stability, mechanical properties, and electronic structures of MoAlB ternary boride. The five crystals, with the formulas of Mo4Al4B4, Mo4Al3SiB4, Mo3CrAl4B4, Mo3WAl4B4, and Mo3NbAl4B4, have been respectively established. All the calculated crystals are thermodynamically stable, according to the negative cohesive energy and formation enthalpy. By the calculation of elastic constants, the mechanical moduli and ductility evolutions of MoAlB with elemental doping can be further estimated, with the aid of B/G and Poisson’s ratios. Si and W doping cannot only enhance the Young’s modulus of MoAlB, but also improve the ductility to some degree. Simultaneously, the elastic moduli of MoAlB are supposed to become more isotropic after Si and W addition. However, Cr and Nb doping plays a negative role in ameliorating the mechanical properties. Through the analysis of electronic structures and chemical bonding, the evolutions of chemical bondings can be disclosed with the addition of dopant. The enhancement of B-B, Al/Si-B, and Al/Si-Mo bondings takes place after Si substitution, and W addition apparently intensifies the bonding with B and Al. In this case, the strengthening of chemical bonding after Si and W doping exactly accounts for the improvement of mechanical properties of MoAlB. Additionally, Si doping can also improve the Debye temperature and melting point of the MoAlB crystal. Overall, Si element is predicted to be the optimized dopant to ameliorate the mechanical properties of MoAlB.

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