Calculation of thermal expansion coefficient of Fe/sub 3/Al with the addition of transition metal elements

TL;DR

This study investigates how transition metals molybdenum and vanadium affect the thermal expansion of Fe3Al and FeAl, combining first-principles calculations and molecular dynamics to understand property modifications.

Contribution

It provides a detailed computational analysis of transition metal effects on thermal expansion in Fe3Al and FeAl, including site preferences and stability impacts.

Findings

V decreases CTEs of Fe3Al and FeAl

Mo destabilizes Fe3Al structure

Calculated CTEs agree within 10% of experimental values

Abstract

The addition of transition metal elements can significantly modify physical properties of intermetalic compounds. We studied the influence of Molybdenum and Vanadium additives on thermal expansion coefficient (CTE) of Fe/sub 3/Al and FeAl over the wide range of temperatures. The site preference of both transition metals was determined by full-potential LMTO method within the grandcanonical formalism. At low temperatures CTEs were found directly from the FP-LMTO calculations by incorporating them into the Debye model of a solid. The obtained thermal expansion for pure Fe/sub 3/Al and FeAl is within 10% of its experimentally measured values. At high temperatures we performed molecular dynamics simulations based on our many-body atomistic potentials. The parameters were fitted to reproduce the total energy of a crystal under various types of deformations obtained by FP-LMTO method and were tested with respect to different structures and vacancy formation energies. Our calculations show that addition of V decreases the CTEs of both iron-aluminides, while the addition of Mo makes Fe/sub 3/Al DO3 structure unstable.