Thermodynamics Of Some Alloys Interaction
THERMODYNAMICS OF SOME ALLOYS INTERACTION
WITH ACTIVE GASSES
G.A. Biletska1, V.I. Kopylets2
1Technological University of Podilla, Institutska st. 11, 29016 Khmelnitsky, Ukraine, e-mail: ukrainka@mail.ru
2Karpenko Physico-Mechanical Institute, Ukrainian National Academy of Sciences, Naukova st. 5, 79601 Lviv, Ukraine
We propose a computer cluster simulation for some alloys, based on iron, chromium and nickel (stainless steels). These alloys interact with active gases: hydrogen, oxygen, chlorine, carbon monoxide and nitrogen dioxide under high temperatures – the thermodynamics of such interaction was theoretically studied by means of quantum chemical method MNDO, modified and developed previously. The thermodynamics results make it possible to predict some other elements addition to the original alloy (40 % Cr, 5 % Ni). The quantities of added elements (to lower heats of adsorption in 1000-1500 K range) may be as follows: Al – 1-2 % for NO2 and CO, Si – 2-3 % for O2, Ti – 0.5-1 % for Cl2, Co – 2-5 % for CO, O2 and Cl2, La – 0.3-1 % for H2 and Cl2. We showed such amounts of microelements to lower ΔHads. in 10…50 %, the smaller value related to hydrogen, the greater – to nitrogen dioxide. The calculations of heats of adsorption for gas mixtures gave us the next situation (Table).
Table1. Microeditions of elements for different gas mixture (in volume percents)
NO2(50 %) +CO
Al(5 %)
Si(1.0 %)
La(2.0 %)
Co(3.0 %)
CO (40 %) +H2
La (2.0 %)
Co(1.5 %)
NO2(50 %) +O2
Co(1.5 %)
Al(1.5 %)
La(0.5 %)
O2(80 %)+Cl2
Ti(2.0 %)
Si(2.5 %)
Al(1.8 %)
La(0.2 %)
The model may be used in theoretical search for stainless steel chemical compositions, resistant to corrosive action of gases at high temperatures and normal pressures.
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