Electronic structure of binary and ternary alloys theory and experiment

Abstract

There is an ever increasing demand of energy efficient materials with reduced newlineenvironmental impact. There is also a requirement of high strength alloys, newlinesuperconductors, surface coatings and plating process materials. Thus there is a newlinetechnological drive to find new materials for use as permanent magnets, sensors, newlinestorage or recording materials, superconducting and thermoelectric materials. newlineWe focus our attention mainly on the study of Y/Pd based intermetallic materials. newlineThe current research status of binary MX, MX2, MX3 type of intermetallics are newlinereviewed in Chapter 1. Palladium alloyed with silver, copper and various other newlinetransition metals such as iron, manganese etc. has enhanced its strength and finds use newlinein separation and recovery of hydrogen, fuel cell applications and membrane newlinereactors. Yttrium is used to strengthen Mg and Y-Al alloys are used in laser newlinetechnology. The alloys of Y-Pd have interesting properties as hydrogen sensors. newlineDespite many kinds of experimental investigations which include angle-resolved xray newlinephotoelectron spectroscopy (ARXPS), X-ray emission spectroscopy, scanningtunneling newlinemicroscopy (STM), angle-resolved photoelectron spectroscopy (ARPES) newlineas well as a large number of theoretical calculations for studying the properties of newlinebinary and ternary alloys of Y and Pd, the properties of these materials are not yet newlinewell known. The band structure calculations that have been performed are based on newlineearlier models, and have not succeeded in accurately predicting the properties like newlineFermi surfaces, density of states, magnetic moments, elastic constants etc. To newlinedevelop functional materials with tailor made properties, a strong theoretical support newlineis also needed. Accordingly, computer simulations based on quantum mechanical newlinedescription of the interactions between electrons and atomic nuclei have a great newlineimpact on the understanding of materials as well as contributing to materials design. newlineFrom the review of various alloys, it was observed that the properties of newlineintermetallics have been studied experim