scholarly journals Structural Stability, Electronic Structure and Mechanical Properties of Li–N–H System

2015 ◽  
Vol 28 (5) ◽  
pp. 550-558
Author(s):  
Ratnavelu Rajeswarapalanichamy ◽  
Manoharan Santhosh ◽  
Ganesapandian Sudhapriyanga ◽  
Shanmugam Kanagaprabha ◽  
Kombaih Iyakutti
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability

Effect of Cr doping on the mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

2018 ◽  
Vol 32 (21) ◽  
pp. 1850240 ◽  
Author(s):  
Tong Zhang ◽  
Haiqing Yin ◽  
Cong Zhang ◽  
Xuanhui Qu ◽  
Qingjun Zheng
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
Formation Enthalpy ◽  
First Principles Calculations ◽  
Metal Interactions ◽  
Metal Metal ◽  
Ternary Boride ◽  
Cr Doping

The lattice parameters, structural stability, mechanical properties, hardness and electronic structure of WCoB with Cr alloying were investigated by using first-principles calculations. The Cr atom was selected to replace 0, 1, 2, 3, 4 Co atoms in WCoB crystal and 0, 1, 2 Co atoms in W2CoB2 crystal. The calculated cohesive energy and formation enthalpy showed that all structures can retain good structural stability with different Cr doping content. The calculated mechanical properties showed Cr doping will decrease the shear modulus, Young’s modulus, bulk modulus and hardness, but increase the ductility. The larger number of valence electrons of Cr led to the increasing of bond covalence and population. According to the electronic structures analysis, the nonmetal–metal hybridization and metal–metal interactions contributed to relatively high toughness.

A first principles study of structural stability, electronic structure and mechanical properties of ABeH3 (A = Li, Na)

2015 ◽  
Author(s):  
M. Santhosh ◽  
R. Rajeswarapalanichamy ◽  
G. Sudha Priyanga ◽  
S. Kanagaprabha ◽  
A. Murugan ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study

Structural stability, electronic structure and mechanical properties of 4d transition metal nitrides TMN (TM=Ru, Rh, Pd)

2014 ◽  
Vol 75 (7) ◽  
pp. 888-902 ◽  
Author(s):  
R. Rajeswarapalanichamy ◽  
G. Sudha Priyanga ◽  
M. Kavitha ◽  
S. Puvaneswari ◽  
K. Iyakutti
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Structural Stability ◽  
Metal Nitrides ◽  
Transition Metal Nitrides

Structural stability, electronic structure and mechanical properties of alkali gallium hydrides AGaH4 (A = Li, Na)

2016 ◽  
Author(s):  
M. Santhosh ◽  
R. Rajeswarapalanichamy ◽  
M. Manikandan ◽  
A. Murugan ◽  
A. Amudhavalli ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability

Structural stability, electronic structure and mechanical properties of ZnN and CdN: A first principles study

2015 ◽  
Vol 99 ◽  
pp. 117-124 ◽  
Author(s):  
R. Rajeswarapalanichamy ◽  
G. Sudha Priyanga ◽  
A. Jemmy Cinthia ◽  
K. Iyakutti
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study

A first principles study of structural stability, electronic structure and mechanical properties of beryllium alanate BeAlH5

2015 ◽  
Author(s):  
M. Santhosh ◽  
R. Rajeswarapalanichamy ◽  
G. Sudha Priyanga ◽  
S. Kanagaprabha ◽  
A. Jemmy Cinthia ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Structural Stability ◽  
First Principles ◽  
First Principles Study
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