Comparative study on mechanical properties of three different SiC polytypes (3C, 4H and 6H) under high pressure: First-principle calculations

Vacuum ◽

10.1016/j.vacuum.2018.04.040 ◽

2018 ◽

Vol 154 ◽

pp. 37-43 ◽

Author(s):

I. Peivaste ◽

Gh Alahyarizadeh ◽

A. Minuchehr ◽

M. Aghaie

Keyword(s):

Mechanical Properties ◽

High Pressure ◽

Comparative Study ◽

First Principle ◽

First Principle Calculations

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Erratum to: The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-017-2147-2 ◽

2017 ◽

Vol 136 (9) ◽

Author(s):

Jin-Qiao Lei ◽

Ke Liu ◽

Sha Huang ◽

Xiao-Lin Zhou

Keyword(s):

High Pressure ◽

Comparative Study ◽

First Principle ◽

First Principle Calculations ◽

The Comparative Study

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The comparative study on bulk-PtSe2 and 2D 1-Layer-PtSe2 under high pressure via first-principle calculations

Theoretical Chemistry Accounts ◽

10.1007/s00214-017-2123-x ◽

2017 ◽

Vol 136 (9) ◽

Author(s):

Jin-Qiao Lei ◽

Ke Liu ◽

Sha Huang ◽

Xiao-Lin Zhou

Keyword(s):

High Pressure ◽

Comparative Study ◽

First Principle ◽

First Principle Calculations ◽

The Comparative Study

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

Materials Research Express ◽

10.1088/2053-1591/ab32b8 ◽

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

Solid State Communications ◽

10.1016/j.ssc.2018.02.013 ◽

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

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First principle calculations of the ground state properties and structural phase transformation for ternary chalcogenide semiconductor under high pressure

Computational Materials Science ◽

10.1016/j.commatsci.2006.11.013 ◽

2007 ◽

Vol 40 (2) ◽

pp. 193-200 ◽

Author(s):

R. Thangavel ◽

G. Prathiba ◽

B. Anto Naanci ◽

M. Rajagopalan ◽

J. Kumar

Keyword(s):

High Pressure ◽

Phase Transformation ◽

Ground State ◽

Structural Phase ◽

First Principle ◽

Chalcogenide Semiconductor ◽

Structural Phase Transformation ◽

First Principle Calculations ◽

Ternary Chalcogenide ◽

Ternary Chalcogenide Semiconductor

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Influence of doping concentration on mechanical properties of Mo2FeB2 alloyed with Cr and Ni from first-principle calculations

Computational Materials Science ◽

10.1016/j.commatsci.2018.01.027 ◽

2018 ◽

Vol 146 ◽

pp. 18-25 ◽

Author(s):

Shuanglun Wang ◽

Yong Pan ◽

Yuanhua Lin ◽

Chuangchuang Tong

Keyword(s):

Mechanical Properties ◽

Doping Concentration ◽

First Principle ◽

First Principle Calculations

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The phase transitions and electronic structures of crystalline BeF2 under high-pressure: First-principle calculations

Solid State Communications ◽

10.1016/j.ssc.2013.06.007 ◽

2013 ◽

Vol 169 ◽

pp. 14-19 ◽

Author(s):

Fei Yu ◽

Ming Xu ◽

Ming Jiang ◽

Jiu-Xun Sun

Keyword(s):

High Pressure ◽

Phase Transitions ◽

Electronic Structures ◽

First Principle ◽

First Principle Calculations

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First-principle calculations of high-pressure phase transformations in RuC

EPL (Europhysics Letters) ◽

10.1209/0295-5075/105/46004 ◽

2014 ◽

Vol 105 (4) ◽

pp. 46004 ◽

Author(s):

Jian Hao ◽

Xiao Tang ◽

Wenjing Li ◽

Yinwei Li

Keyword(s):

High Pressure ◽

Phase Transformations ◽

High Pressure Phase ◽

First Principle ◽

First Principle Calculations ◽

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First principle calculations of elastic and thermodynamic properties of Ir3Nb and Ir3V with L12 structure under high pressure

Intermetallics ◽

10.1016/j.intermet.2015.06.024 ◽

2015 ◽

Vol 66 ◽

pp. 103-110 ◽

Author(s):

Na Liu ◽

Xueye Wang ◽

Yali Wan

Keyword(s):

High Pressure ◽

Thermodynamic Properties ◽

First Principle ◽

First Principle Calculations ◽

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

Metals ◽

10.3390/met10040547 ◽

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 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.

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