Stability and electronic structure in hexagonal beta-Al9Mn3Si and phi-Al10Mn3 crystals
G. Trambly de Laissardiere
Abstract
The electronic structures of hexagonal beta-Al9Mn3Si and phi-Al10Mn3 are investigated through self-consistent calculations carried out using the LMTO method. This ab-initio approach is combined with an analysis of a simplified hamiltonian model for Al based alloys containing transition metal atoms. Results show a strong effect on an atomic structure stabilisation by an indirect Mn-Mn interaction mediated by conduction electrons over medium range distances (5 Angstrom and more). Both the role and position of Si atoms are explained as well as the origin of large vacancies which characterises these atomic structures. As beta and phi phases are related to Al based quasicrystals and related approximant structures, it yields arguments on the stabilisation of such complex phases.
Create a lesson
Related papers
Necessary conditions for benchmarking next-generation AI in materials discovery
Daniel E Widdowson, Tatiana V Kurlina, Olga D Anosova et al.
Doubly Metastable Synthesis for Accelerated Quantum Materials Discovery
Kyuho Lee, Berit H. Goodge, Soonhyun Kwon et al.
Phononic Frequency Combs in Twisted Bilayer Transition Metal Dichalcogenide Heterostructures from First Principles
Naman Arora, Adarsh Ganesan
Improved screening of doped ZrO2 catalysts for CO2 hydrogenation from graph-based machine learning
Karsten Walz Jensen, Mie Andersen, Raffaele Cheula
Dislocation mediated twin boundary faceting in β-Sn
John Israel, Ian Chesser, Khanh Dang et al.
Ferroelectric Domain-Wall Motion, Stability, and Frequency Responses under Different Screening-Charge Conservation Laws
Sergei V. Kalinin