Progress in Visualizing Atomic Size Effects with DFT-Chemical Pressure Analysis: From Isolated Atoms to Trends in AB5 Intermetallics

2014 ◽  
Vol 10 (8) ◽  
pp. 3380-3392 ◽  
Author(s):  
Veronica M. Berns ◽  
Joshua Engelkemier ◽  
Yiming Guo ◽  
Brandon J. Kilduff ◽  
Daniel C. Fredrickson
Keyword(s):  
Size Effects ◽  
Atomic Size ◽  
Chemical Pressure ◽  
Pressure Analysis

First-Principles Elucidation of Atomic Size Effects Using DFT-Chemical Pressure Analysis: Origins of Ca36Sn23’s Long-Period Superstructure

2013 ◽  
Vol 9 (7) ◽  
pp. 3170-3180 ◽  
Author(s):  
Joshua Engelkemier ◽  
Veronica M. Berns ◽  
Daniel C. Fredrickson
Keyword(s):  
First Principles ◽  
Size Effects ◽  
Atomic Size ◽  
Chemical Pressure ◽  
Long Period ◽  
Pressure Analysis

scholarly journals Tutorial on Chemical Pressure Analysis: How Atomic Packing Drives Laves/Zintl Intergrowth in K3Au5Tl

Crystals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 906
Author(s):  
Erdong Lu ◽  
Jonathan S. Van Van Buskirk ◽  
Jingxiang Cheng ◽  
Daniel C. Fredrickson
Keyword(s):  
Software Package ◽  
Hard Spheres ◽  
Interactive System ◽  
Size Factor ◽  
Zintl Phase ◽  
Web Browser ◽  
Atomic Size ◽  
Atomic Packing ◽  
Chemical Pressure ◽  
Pressure Analysis

The tight atomic packing generally exhibited by alloys and intermetallics can create the impression of their being composed of hard spheres arranged to maximize their density. As such, the atomic size factor has historically been central to explanations of the structural chemistry of these systems. However, the role atomic size plays structurally has traditionally been inferred from empirical considerations. The recently developed DFT-Chemical Pressure (CP) analysis has opened a path to investigating these effects with theory. In this article, we provide a step-by-step tutorial on the DFT-CP method for non-specialists, along with advances in the approach that broaden its applicability. A new version of the CP software package is introduced, which features an interactive system that guides the user in preparing the necessary electronic structure data and generating the CP scheme, with the results being readily visualized with a web browser (and easily incorporated into websites). For demonstration purposes, we investigate the origins of the crystal structure of K3Au5Tl, which represents an intergrowth of Laves and Zintl phase domains. Here, CP analysis reveals that the intergrowth is supported by complementary CP features of NaTl-type KTl and MgCu2-type KAu2 phases. In this way, K3Au5Tl exemplifies how CP effects can drive the merging for geometrical motifs derived from different families of intermetallics through a mechanism referred to as epitaxial stabilization.

Atomic size effects in Ni–Al based solid solutions

1998 ◽  
Vol 46 (2) ◽  
pp. 701-710 ◽  
Author(s):  
P.H. Kitabjian ◽  
W.D. Nix
Keyword(s):  
Solid Solutions ◽  
Size Effects ◽  
Atomic Size

Atomic size effects on recombination processes during thermoluminescence in doped crystals

1993 ◽  
Vol 42 (4-6) ◽  
pp. 1019-1025
Author(s):  
A.M. Mdebuka
Keyword(s):  
Size Effects ◽  
Atomic Size ◽  
Recombination Processes

Substitution Patterns Understood through Chemical Pressure Analysis: Atom/Dumbbell and Ru/Co Ordering in Derivatives of YCo5

2017 ◽  
Vol 17 (4) ◽  
pp. 1610-1619 ◽  
Author(s):  
Katerina P. Hilleke ◽  
Rie T. Fredrickson ◽  
Anastasiya I. Vinokur ◽  
Daniel C. Fredrickson
Keyword(s):  
Chemical Pressure ◽  
Derivatives Of ◽  
Pressure Analysis

Electrical evidence of atomic-size effects in the conduction filament of RRAM

2012 ◽  
Author(s):  
J. Sune ◽  
S. Long ◽  
C. Cagli ◽  
L. Perniola ◽  
X. Lian ◽  
...  
Keyword(s):  
Size Effects ◽  
Atomic Size

Electronic and atomic-size effects on the omega phase formation in transition-metal based B.C.C. alloys

1991 ◽  
Vol 39 (8) ◽  
pp. 1755-1761 ◽  
Author(s):  
H. Ezaki ◽  
M. Morinaga ◽  
M. Kato ◽  
N. Yukawa
Keyword(s):  
Transition Metal ◽  
Phase Formation ◽  
Size Effects ◽  
Omega Phase ◽  
Atomic Size
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