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

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

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 on Al, Ca and Sc in Mg Solid Solutions from First-Principles Calculations

2003 ◽  
Vol 426-432 ◽  
pp. 599-604 ◽  
Author(s):  
Tokuteru Uesugi ◽  
Masanori Kohyama ◽  
Kenji Higashi
Keyword(s):  
Solid Solutions ◽  
First Principles ◽  
Size Effects ◽  
First Principles Calculations ◽  
Atomic Size

The transformation pathways for vitual long period stacking-ordered Mg: First-principles study

2016 ◽  
Vol 114 ◽  
pp. 1-12 ◽  
Author(s):  
Fuhui Li ◽  
Xiaozhi Wu ◽  
Rui Wang ◽  
Weiguo Li ◽  
Qing Liu
Keyword(s):  
First Principles ◽  
Long Period ◽  
First Principles Study ◽  
Transformation Pathways

First-principles study of long-period stacking ordered-like multi-stacking fault structures in pure magnesium

2011 ◽  
Vol 64 (10) ◽  
pp. 942-945 ◽  
Author(s):  
Tou-Wen Fan ◽  
Bi-Yu Tang ◽  
Li-Ming Peng ◽  
Wen-Jiang Ding
Keyword(s):  
First Principles ◽  
Stacking Fault ◽  
Pure Magnesium ◽  
Long Period ◽  
First Principles Study ◽  
Fault Structures

Size effects and odd–even effects on hydrogen adsorption on Janus MoSSe nanosheets: first-principles studies

2020 ◽  
Vol 5 (4) ◽  
pp. 829-834 ◽  
Author(s):  
Paul H. Joo ◽  
Jingning Zhang ◽  
Kesong Yang
Keyword(s):  
First Principles ◽  
Size Effects ◽  
Hydrogen Adsorption

This work reveals the size and odd–even effects on hydrogen adsorption on the Janus MoSSe monolayer nanostructure.

Sign in / Sign up

Export Citation Format

Share Document