Phase stability and magnetic properties in fcc Fe-Cr-Mn-Ni alloys from first-principles modeling

Novel Cold Crucible Ultrasonic Atomization Powder Production Method for 3D Printing

“…The X-ray diffraction pattern (Figure 7) obtained for the Fe-Cr-Mn-Ni alloy shows the coexistence of fcc and bcc phases. This is in line with previous experimental and theoretical studies for magnetic HEAs [25,29], which showed that such coexistence may be present for alloys with a valence electron concentration of 7.75, which refers to an equiatomic Fe-Cr-Mn-Ni alloy. Due to the multicomponent character of these alloys, a detailed analysis of the XRD patterns is not straightforward and therefore beyond the scope of this article.…”

“…It has been proven that HEAs can be produced by AM and that they have very good mechanical properties [ 23 , 24 ]. The Fe–Cr–Mn–Ni alloys were selected for atomization because of their excellent irradiation properties, making them potential candidates for fission and fusion applications [ 25 ].…”

What is the Enthalpy Contribution to the Stabilization of the Co–Cr–Fe–Mn–Ni Faced-centered Cubic Solid Solution?

“…They are always negative except in the case of Co-Mn and Mn-Ni. The values are comparable with other SQS studies of similar systems [37,38,39].…”

Chemical short-range order in derivative Cr–Ta–Ti–V–W high entropy alloys from the first-principles thermodynamic study

“…37,38 However, the configurational entropy can change with temperature due to small changes in short-range atomic ordering or by chemical partitioning between different alloy elements. 17,[39][40][41][42][43][44][45][46][47][48] The fundamental hypothesis also assumes that the maximum configurational entropy is achieved at high temperature or in the liquid state. However, even metallic liquids might not have random atomic position at the melting temperature due to contributions of chemical bonds between atoms to the enthalpy of fusion.…”

“…We employ a combination of methods that allows investigating the phase stability at finite temperature for different compositions, namely density-functional theory (DFT), cluster expansion (CE) and canonical Monte-Carlo (MC) simulations. 37,[41][42][43]45,68 In a variance with other conventional methods such as special quasirandom structure (SQS) approaches or coherent potential approximation (CPA), which are more relevant for disordered substitutional alloys, our hybrid combination of ab-initio based CE Hamiltonian with MC simulations allows to investigate the dependence of configurational entropy in multi-component alloys as a function of temperature and composition and to integrate it into the free energy calculations by properly considering the contribution from the enthalpy of mixing. More importantly, by using statistical mechanics simulations, this approach, which uses many-body interactions, is able to clarify the important role of chemical short-range effect on the transformation of stable and ordered phases at low temperature into a fully disordered configuration at high temperature and therefore allows to predict the order-disorder transition temperature (ODTT) for different alloy compositions.…”