scholarly journals Inducing thermodynamically blocked atomic ordering via strongly driven nonequilibrium kinetics

2021 ◽  
Vol 7 (52) ◽  
Author(s):  
Chulho Jung ◽  
Yungok Ihm ◽  
Do Hyung Cho ◽  
Heemin Lee ◽  
Daewoong Nam ◽  
...  
Keyword(s):  
Atomic Ordering ◽  
Nonequilibrium Kinetics

Site preference and atomic ordering in the ternary Rh5Ga2As: first-principles calculations

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nilanjan Roy ◽  
Sucharita Giri ◽  
Harshit ◽  
Partha P. Jana
Keyword(s):  
Total Energy ◽  
First Principles ◽  
Density Functional ◽  
Structure Type ◽  
Site Preference ◽  
X Ray Diffraction ◽  
Atomic Ordering ◽  
Functional Theory ◽  
The Stability ◽  
Bonding Characteristics

Abstract The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.

Atomic ordering and magnetic properties in the Ni45Co5Mn36.7In13.3 metamagnetic shape memory alloy

2008 ◽  
Vol 93 (23) ◽  
pp. 232503 ◽  
Author(s):  
W. Ito ◽  
M. Nagasako ◽  
R. Y. Umetsu ◽  
R. Kainuma ◽  
T. Kanomata ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Shape Memory Alloy ◽  
Shape Memory ◽  
Atomic Ordering

scholarly journals Periodicity and Atomic Ordering in Nanosized Particles of Crystals

2008 ◽  
Vol 112 (24) ◽  
pp. 8907-8911 ◽  
Author(s):  
Valeri Petkov ◽  
Nick Bedford ◽  
Marc R. Knecht ◽  
Michael G. Weir ◽  
Richard M. Crooks ◽  
...  
Keyword(s):  
Nanosized Particles ◽  
Atomic Ordering

On the symmetry and atomic ordering in (OH,F)-rich spessartine: towards a new hydrogarnet end-member

2012 ◽  
Vol 227 (7) ◽  
pp. 385-395 ◽  
Author(s):  
Massimo Boiocchi ◽  
Fabio Bellatreccia ◽  
Giancarlo Della Ventura ◽  
Roberta Oberti
Keyword(s):  
Atomic Ordering

Atomic ordering in (InGa)(AsN) quantum wells: An In K-edge X-ray absorption investigation

2003 ◽  
Vol 200 ◽  
pp. 34-39 ◽  
Author(s):  
G. Ciatto ◽  
F. Boscherini ◽  
F. D’Acapito ◽  
S. Mobilio ◽  
G. Baldassarri H.v.H ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Atomic Ordering ◽  
X Ray ◽  
X Ray Absorption

Rapid Atomic Ordering Transformation toward Intermetallic Nanoparticles

Nano Letters ◽  
2021 ◽  
Author(s):  
Mingjin Cui ◽  
Chunpeng Yang ◽  
Sooyeon Hwang ◽  
Boyang Li ◽  
Qi Dong ◽  
...  
Keyword(s):  
Atomic Ordering ◽  
Intermetallic Nanoparticles

scholarly journals 171 Scandium-based full Heusler compounds: A comprehensive study of competition between XA and L21 atomic ordering

2019 ◽  
Vol 12 ◽  
pp. 435-446 ◽  
Author(s):  
Yilin Han ◽  
Zongbin Chen ◽  
Minquan Kuang ◽  
Zhuhong Liu ◽  
Xiangjian Wang ◽  
...  
Keyword(s):  
Heusler Compounds ◽  
Atomic Ordering ◽  
Full Heusler ◽  
Comprehensive Study
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