Simulation of Crystals with Chemical Disorder at Lattice Sites

2012 ◽  
pp. 319-342
Keyword(s):  
Chemical Disorder

scholarly journals Anion ordering enables fast H− conduction at low temperatures

2021 ◽  
Vol 7 (23) ◽  
pp. eabf7883
Author(s):  
Hiroki Ubukata ◽  
Fumitaka Takeiri ◽  
Kazuki Shitara ◽  
Cédric Tassel ◽  
Takashi Saito ◽  
...  
Keyword(s):  
Ionic Conductivity ◽  
Room Temperature ◽  
Structural Transition ◽  
Hexagonal Lattice ◽  
Ionic Conductors ◽  
Activation Barriers ◽  
Energy Devices ◽  
Energy Applications ◽  
Chemical Disorder ◽  
New Energy

The introduction of chemical disorder by substitutional chemistry into ionic conductors is the most commonly used strategy to stabilize high-symmetric phases while maintaining ionic conductivity at lower temperatures. In recent years, hydride materials have received much attention owing to their potential for new energy applications, but there remains room for development in ionic conductivity below 300°C. Here, we show that layered anion-ordered Ba2−δH3−2δX (X = Cl, Br, and I) exhibit a remarkable conductivity, reaching 1 mS cm−1 at 200°C, with low activation barriers allowing H− conduction even at room temperature. In contrast to structurally related BaH2 (i.e., Ba2H4), the layered anion order in Ba2−δH3−2δX, along with Schottky defects, likely suppresses a structural transition, rather than the traditional chemical disorder, while retaining a highly symmetric hexagonal lattice. This discovery could open a new direction in electrochemical use of hydrogen in synthetic processes and energy devices.

scholarly journals Ab initio study of chemical disorder as an effective stabilizing mechanism of bcc-based TiAl(+Mo)

2020 ◽  
Vol 4 (10) ◽  
Author(s):  
Neda Abdoshahi ◽  
Petra Spoerk-Erdely ◽  
Martin Friák ◽  
Svea Mayer ◽  
Mojmír Šob ◽  
...  
Keyword(s):  
Ab Initio ◽  
Ab Initio Study ◽  
Chemical Disorder

Chemical disorder in polycrystalline Ni2MnGa thin films

2021 ◽  
pp. 162970
Author(s):  
A.J. SALVADOR ◽  
I.T. NECKEL ◽  
I.L. GRAFF ◽  
D.H. MOSCA
Keyword(s):  
Thin Films ◽  
Chemical Disorder
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