Tipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups.
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Date
2023-10-25
Open Access Location
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Wiley-VCH GmbH on behalf of Angewandte Chemie International Edition
Rights
(c) 2023 The Author/s
CC BY-NC-ND 4.0
CC BY-NC-ND 4.0
Abstract
Why the Group 1 elements crystallize in the body-centered cubic (bcc) structure, and the iso-electronic Group 11 elements in the face-centered cubic (fcc) structure, remains a mystery. Here we show that a delicate interplay between many-body effects, vibrational contributions and dispersion interactions obtained from relativistic density functional theory offers an answer to this long-standing controversy. It also sheds light on the Periodic Table of Crystal Structures. A smooth diffusionless transition through cuboidal lattices gives a detailed insight into the bcc→fcc phase transition for the Groups 1 and 11 elements.
Description
Keywords
Cohesive energies, Cuboidal phase transitions, Dispersion corrections, Groups 1 and 11 elements, Relativistic effects
Citation
Robles-Navarro A, Jerabek P, Schwerdtfeger P. (2024). Tipping the Balance Between the bcc and fcc Phase Within the Alkali and Coinage Metal Groups.. Angew Chem Int Ed Engl. 63. 1. (pp. e202313679-).