Structural electronic and mechanical properties of YM2 (M=Mn, Fe, Co) laves phase compounds: First principle calculations analyzed with datamining approach

2018 ◽  
Vol 274 ◽  
pp. 9-20 ◽  
Author(s):  
F. Saidi ◽  
N. Sebaa ◽  
A. Mahmoudi ◽  
H. Aourag ◽  
G. Merad ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Laves Phase ◽  
First Principle ◽  
First Principle Calculations ◽  
Laves Phase Compounds

scholarly journals Effect of Nb on the Microstructure and Mechanical Properties of Ti2Cu Intermetallic through the First-Principle Calculations and Experimental Investigation

Metals ◽  
2020 ◽  
Vol 10 (4) ◽  
pp. 547 ◽  
Author(s):  
Jialin Cheng ◽  
Yeling Yun ◽  
Jingjing Wang ◽  
Jiaxin Rui ◽  
Shun Wang ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Experimental Investigation ◽  
Density Functional ◽  
Covalent Bond ◽  
First Principle ◽  
Compression Tests ◽  
Solid Solution Strengthening ◽  
First Principle Calculations ◽  
Fine Grain ◽  
Fine Grain Strengthening

Through the first-principle calculations based on density functional theory and experimental investigation, the structural stability elastic properties and mechanical properties of Ti2Cu and Ti18Cu5Nb1 intermetallics were studied. The first-principle calculations showed that the ratio of bulk modulus to shear modulus (B/G) and Poisson’s ratio (ν) of Ti2Cu and Ti18Cu5Nb1 intermetallics were 2.03, 0.288, and 2.22, 0.304, respectively, indicating that the two intermetallics were ductile. This was confirmed by the compression tests, which showed that the plastic strain of both intermetallics was beyond 25%. In addition, the yield strength increased from the 416 to 710 MPa with the addition of Nb. The increase in strength is the result of three factors, namely covalent bond tendency, fine grain strengthening, and solid solution strengthening. This finding gives clues to design novel intermetallics with excellent mechanical properties by first-principle calculations and alloying.

Vacancy-induced elastic properties and hardness of CrB4: A DFT calculation

2017 ◽  
Vol 31 (13) ◽  
pp. 1750096 ◽  
Author(s):  
Yong Pan ◽  
Song Chen ◽  
Yuanhua Lin
Keyword(s):  
Mechanical Properties ◽  
Dft Calculation ◽  
Covalent Bond ◽  
Elastic Stiffness ◽  
First Principle ◽  
Triangular Pyramid ◽  
First Principle Calculations ◽  
3D Network ◽  
Metal Borides ◽  
The Relationship

Vacancy plays a crucial role in mechanical properties of transition metal borides (TMBs). However, the influence of vacancy on hardness of TMBs is unknown. In this paper, the relationship between boron vacancy and mechanical properties of CrB4 is investigated by first-principle calculations. Two different vacancies including boron monovacancy (MV) and boron bivacancy (BV) are considered. We find that CrB4 with boron MV is more stable than that of boron BV. The removed atom weakens the deformation resistances, and reduces the elastic stiffness and hardness. The calculated shear modulus, Young’s modulus and theoretical hardness of boron MV are larger than that of boron BV. The reason is that the removed atom weakens the localized hybridization between B and B atoms, and damages the 3D-network B–B covalent bond. However, the bulk modulus of B[Formula: see text] is slightly larger than that of perfect CrB4. This reason is attributed to the formation of triangular pyramid bonding in B[Formula: see text] vacancy.

Mechanical properties of layered oxysulfide CaZnOS from first principle calculations

2016 ◽  
Vol 670 ◽  
pp. 41-47 ◽  
Author(s):  
Zhi-Jun Zhang ◽  
Ang Feng ◽  
Shao-Lin Zhang ◽  
Wei-Bin Zhang ◽  
Woochul Yang
Keyword(s):  
Mechanical Properties ◽  
First Principle ◽  
First Principle Calculations

First principle investigation of the structural, electronic and elastic properties of the Laves phase compounds SrX2 (X = Pd and Pt)

2019 ◽  
Vol 59 ◽  
pp. 210-219 ◽  
Author(s):  
Ahmad A. Mousa ◽  
Raed Jaradat ◽  
Said M. Azar ◽  
Mohammed Abu-Jafar ◽  
Emad K. Jaradat ◽  
...  
Keyword(s):  
Elastic Properties ◽  
Laves Phase ◽  
First Principle ◽  
Laves Phase Compounds

Magnetic properties, Mössbauer effect and first principle calculations study of laves phase HfFe2

2006 ◽  
Vol 50 (3) ◽  
pp. 425-430 ◽  
Author(s):  
J. Belošević-Čavor ◽  
V. Koteski ◽  
N. Novaković ◽  
G. Concas ◽  
F. Congiu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Mössbauer Effect ◽  
Laves Phase ◽  
First Principle ◽  
Mossbauer Effect ◽  
First Principle Calculations

First-principle calculations of mechanical properties and electronic structure of WCoB and Cr doped WCoB under high pressure

2019 ◽  
Vol 6 (11) ◽  
pp. 116320 ◽  
Author(s):  
Tong Zhang ◽  
Haiqing Yin ◽  
Cong Zhang ◽  
Zi Yang ◽  
Zhenghua Deng ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
High Pressure ◽  
Electronic Structure ◽  
First Principle ◽  
First Principle Calculations
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