A first-principles study on the defective properties of MAX phase Cr2AlC: the magnetic ordering and strong correlation effect

RSC Advances ◽  
2016 ◽  
Vol 6 (87) ◽  
pp. 84262-84268 ◽  
Author(s):  
Han Han ◽  
Darshana Wickramaratne ◽  
Qing Huang ◽  
Jianxing Dai ◽  
Tongwei Li ◽  
...  
Keyword(s):  
First Principles ◽  
Strong Correlation ◽  
Magnetic Ordering ◽  
Correlation Effect ◽  
Max Phase ◽  
Max Phases ◽  
First Principles Study

The defective properties of Cr2AlC can be very different from the commonly studied Ti-based MAX phases.

DFT predictions and experimental confirmation of mechanical behaviour and thermal properties of the Ga-bilayer Mo2Ga2C

2021 ◽  
Author(s):  
Xinxin Qi ◽  
Weilong Yin ◽  
Sen Jin ◽  
Aiguo Zhou ◽  
Xiaodong He ◽  
...  
Keyword(s):  
First Principles ◽  
Electronic Excitation ◽  
Damage Tolerance ◽  
Harmonic Approximation ◽  
Max Phase ◽  
Max Phases ◽  
High Temperature Heat Capacity ◽  
Stiffness Model ◽  
Temperature Heat ◽  
Increasing Temperature

Abstract Mo2Ga2C is a new MAX phase with a stacking Ga bilayer as well as possible unusual properties. To understand this unique MAX-phase structure and promote possible future applications, the structure, chemical bonding, mechanical and thermodynamic properties of Mo2Ga2C were investigated by first principles. Using the "bond stiffness" model, the strongest covalent bonding (1162 GPa) were formed between Mo and C atoms in Mo2Ga2C, while the weakest Ga-Ga (389 GPa) bonding were formed between two Ga-atomic layers, different from other typical MAX phases. Of interest, the ratio of the bond stiffness of the weakest bond to the strongest bond (0.33) was lower than 1/2, indicating the high damage tolerance and fracture toughness of Mo2Ga2C, which was confirmed by indentation without any cracks. The high-temperature heat capacity and thermal expansion of Mo2Ga2C were calculated in the framework of quasi-harmonic approximation from 0 K to 2000 K. Because of the metal-like electronic structure, the electronic excitation contribution became more significant with increasing temperature above 300 K.

First-principles study of uniaxial strain-stabilized long-range ferromagnetic ordering in electrenes

2021 ◽  
Author(s):  
Jun Zhou ◽  
Xiaohe Song ◽  
Ming Yang ◽  
J. W. Chai ◽  
Lai Mun Wong ◽  
...  
Keyword(s):  
Magnetic Fields ◽  
Long Range ◽  
First Principles ◽  
Easy Axis ◽  
Magnetic Ordering ◽  
Uniaxial Strain ◽  
Two Dimensional ◽  
First Principles Study ◽  
Ferromagnetic Ordering

Few two-dimensional (2D) magnets have an intrinsic easy axis, which is essential for a long-range magnetic ordering for applications. Here, we show that without external magnetic fields, uniaxial strains can...

First-Principles Study on the MAX Phases Ti n+1GaN n (n = 1,2, and 3)

2016 ◽  
Vol 45 (8) ◽  
pp. 4256-4264 ◽  
Author(s):  
Gokhan Surucu ◽  
Kemal Colakoglu ◽  
Engin Deligoz ◽  
Nurettin Korozlu
Keyword(s):  
First Principles ◽  
Max Phases ◽  
First Principles Study

scholarly journals First hafnium-based MAX phase in the 312 family, Hf3AlC2: A first-principles study

2017 ◽  
Vol 727 ◽  
pp. 616-626 ◽  
Author(s):  
M. Roknuzzaman ◽  
M.A. Hadi ◽  
M.A. Ali ◽  
M.M. Hossain ◽  
N. Jahan ◽  
...  
Keyword(s):  
First Principles ◽  
Max Phase ◽  
First Principles Study

scholarly journals First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

2018 ◽  
Vol 11 ◽  
pp. 869-876 ◽  
Author(s):  
F. Sultana ◽  
M.M. Uddin ◽  
M.A. Ali ◽  
M.M. Hossain ◽  
S.H. Naqib ◽  
...  
Keyword(s):  
First Principles ◽  
Max Phases ◽  
First Principles Study ◽  
Atomic Species
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