بررسي ويژگي‌هاي فونوني و گرمايي تركيبات Fe Al و Fe3Al با استفاده از شيوه شبه‌ پتانسيل

Investigation of phononic and thermal properties of the compound FeAl and Fe3Al using pseudopotentials method

در اين كار ويژگي‌هاي ديناميكي تركيب Fe Al از جمله ساختار فونوني و ويژگي‌هاي گرمايي در دو فاز منظم 3Do و 2B مورد بررسي و محاسبه قرار گرفته است. محاسبات با استفاده از روش شبه‌پتانسيل، در چارچوب نظريۀ تابعي چگالي و با بستۀ نرم‌افزاري كوانتوم- اسپرسو انجام شده است نتايج حاصل از بررسي ويژگي هاي گرمايي نشان مي دهند كه رفتار ظرفيت گرمايي ويژه فاز 2B در دماهاي پايين به‌صورت 3T و در حد دماهاي بالا به مقدار كلاسيكي قانون دولن-پتي همگرا مي­شود كه با نتايج تجربي سازگار است.

Iron aluminide intermetallic compound, including compounds that have great features is that it's so great properties, due to its increasing use in industry is different. In thiswork, structural and dynamic properties of FeAl compounds including the structure of energybands, density of states, phonon and thermal properties in two-phase structures regularly evaluated and calculated. Calculations using a Pseudoptential, within the framework of density functional theory have been studied PWscf code. The study found that the combination of these features in your base has a metal in ferromagnetic order, the results of the electronicstructure of this compound are indicative of metal and the structure of the electron cloud indicates the ionic bond -covalent for two phases results in good agreement with the experimental results are available.