Stability trends ofMAXphases from first principles

Stability trends of MAX phases from first principles

Aqueous Stability of Alkali Superionic Conductors from First-Principles Calculations

Ceramic alkali superionic conductor solid electrolytes (SICEs) play a prominent role in the development of rechargeable alkali-ion batteries, ranging from replacement of organic electrolytes to being used as separators in aqueous batteries. The aqueous stability of SICEs is an important property in determining their applicability in various roles. In this work, we analyze the aqueous stability ...

MATERIALS DESIGN FROM FIRST PRINCIPLES : stability and magnetism of nanolaminates

Stability and electronic structure of CdSe nanorods from first principles

An ab initio computational study was performed for wurtzite CdSe nanorods over a range of diameters and cross-sectional topologies as a function of the types of terminating surface facets. Calculations show that hexagonal cross sections containing surface atoms with one dangling bond are highly stable, possessing a large electronic band gap and exhibiting minimal surface reorientation. It is al...

Structural stability of Ni–Mo compounds from first-principles calculations

The Ni–Mo alloy system is studied. In contrast to the existing Ni–Mo binary phase diagram that shows three stable compounds, b-Ni4Mo, c-Ni3Mo, and d-NiMo, it is determined that d-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni2Mo and Ni8Mo are stable at 0K. 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.