• Fernández-Caballero, Antonio
• Guevara-Vela, José Manuel
• Shao, Wei
• Llorca, Javier
• Liu, Sha

Abstract

The solid-state region of the Ni-Al phase diagram is predicted from first-principles calculations and Monte Carlo simulations through the cluster expansion formalism. In addition to the formation enthalpy and to the configurational entropy, the vibrational entropy and the magnetic enthalpy are included to calculate the Gibbs free energy of each phase. The computed phase diagram is in excellent agreement with the experimentally accepted phase diagram and provides information about the phase boundary between AlNi3 and Ni below 300 K. These results demonstrate the potential of this methodology to determine accurately the phase diagram of alloys of technological interest. Finally, the contributions of vibrational entropy and magnetic effects to the overall stability and solubility of the different phases are analyzed independently ; This investigation was supported by the European Union’s Horizon 2020 research and innovation program through a Marie SklodowskaCurie Individual Fellowship (Grant Agreement 893883) and also by the project (MAD2D-CM)-IMDEA Materials funded by Comunidad de Madrid, by the Recovery, Transformation and Resilience Plan, and by NextGenerationEU from the European Union, as well as by the Innovation Ability Promotion Program of Hebei (22567609H). Additional support from rom the Comunidad de Madrid under the Multiannual Agreement with UC3M in the line of Excellence of University Professors (EPUC3M23), in the context of the 5th PRICIT is also acknowledged. Computer resources and technical assistance provided by the Centro de Supercomputacion ´ y Visualizacion ´ de Madrid (CeSViMa) and by the Spanish Supercomputing Network (project FI-2021–3–6) are gratefully acknowledged. Wei Shao also acknowledges the support from the China Scholarship Council

Topics

• impedance spectroscopy
• cluster
• phase
• simulation
• phase diagram
• phase boundary
• cluster expansion