Phase stability, hardness and bond characteristics of ruthenium borides from first-principles

RSC Advances ◽  
2014 ◽  
Vol 4 (48) ◽  
pp. 25093-25098 ◽  
Author(s):  
Y. Pan ◽  
W. T. Zheng ◽  
K. Xu ◽  
X. M. Luo ◽  
W. Li ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Modulus ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Bond Characteristics

The structural stability, elastic modulus, hardness and electronic structure of RuB2−x (0 ≤ x ≤ 2) borides are systematically investigated using a first-principles approach.

scholarly journals First-principles study on phase stability and physical properties of B-site ordered Nd2FeCrO6 double perovskite

2021 ◽  
Author(s):  
Md. Didarul Islam Bhuyan ◽  
Rana Hossain ◽  
Ferdous Ara ◽  
Mohammed Abdul Basith
Keyword(s):  
Electronic Structure ◽  
Physical Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
Ground State ◽  
First Principles ◽  
Magnetic Behavior ◽  
Double Perovskite ◽  
First Principles Study

Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_2$CrFeO$_6$ have been reported. Initially, the ground state of the parent single...

scholarly journals Phase Stability and Magnetic Properties of Mn3Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

2019 ◽  
Vol 9 (5) ◽  
pp. 964 ◽  
Author(s):  
Haopeng Zhang ◽  
Wenbin Liu ◽  
Tingting Lin ◽  
Wenhong Wang ◽  
Guodong Liu
Keyword(s):  
Magnetic Properties ◽  
Structural Stability ◽  
Phase Stability ◽  
First Principles ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Atomic Radius ◽  
Tetragonal Distortion ◽  
Stable Phase ◽  
First Principles Calculations

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn3Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms.

Phase stability and elastic modulus of Ti alloys containing Nb, Zr, and/or Sn from first-principles calculations

2008 ◽  
Vol 93 (12) ◽  
pp. 121902 ◽  
Author(s):  
Qing-Miao Hu ◽  
Shu-Jun Li ◽  
Yu-Lin Hao ◽  
Rui Yang ◽  
Börje Johansson ◽  
...  
Keyword(s):  
Elastic Modulus ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
Ti Alloys

The stability, electronic structure, elastic and metallic properties of manganese nitrides

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1620-1627 ◽  
Author(s):  
Ran Yu ◽  
Xiaoyu Chong ◽  
Yehua Jiang ◽  
Rong Zhou ◽  
Wen Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Phase Stability ◽  
First Principles ◽  
First Principles Calculations ◽  
The Stability

The phase stability, electronic structure, and elastic and metallic properties of manganese nitrides (Mn4N, Mn2N0.86, Mn3N2, and MnN) were extensively studied by first principles calculations.

Sign in / Sign up

Export Citation Format

Share Document