Thermal behavior in FeCuCrCoNi high entropy alloy nanoparticles: an atomistic approach

Abstract

High Entropy Alloy nanoparticles (HEA NPs) have been synthetized because they are promising materials to improve nanoscale performance. However, little theoretical study has been carried out regarding the thermal stability of HEA NPs. Here, atomistic simulations have been conducted to study the thermal response of FeCuCrCoNi HEA NPs as a function of size. Atomistic modeling shows that melting point can be explained in terms of a two-phase model without the contribution of surface melting as is predicted through liquid shell models. On the other hand, it is observed that premelting starts with a preferential mobility of Fe and Cu atoms. Simulations show that due to the enhanced diffusion there is no evidence of precipitation or clustering during the thermal load, which is independent of the HEA NP size.

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BibTeX

@article{ramirez2026thermal,
  title = {{Thermal behavior in FeCuCrCoNi high entropy alloy nanoparticles: an atomistic approach}},
  author = {Max Ramírez and Alejandro Prada and Fiorella Roco and Krishna Queirolo and Walter Schmidt and Fernando Corvacho and Samuel Baltazar and José Rogan and Felipe Valencia},
  journal = {RSC Advances},
  year = {2026},
  month = oct,
  doi = {10.1039/d4ra08595g},
  url = {https://hal.science/hal-05778800v1},
  note = {CC BY-NC},
}

RIS

TY  - JOUR
TI  - Thermal behavior in FeCuCrCoNi high entropy alloy nanoparticles: an atomistic approach
AU  - Max Ramírez
AU  - Alejandro Prada
AU  - Fiorella Roco
AU  - Krishna Queirolo
AU  - Walter Schmidt
AU  - Fernando Corvacho
AU  - Samuel Baltazar
AU  - José Rogan
AU  - Felipe Valencia
PY  - 2026
DA  - 2026/10/05
JO  - RSC Advances
DO  - 10.1039/d4ra08595g
UR  - https://hal.science/hal-05778800v1
AB  - High Entropy Alloy nanoparticles (HEA NPs) have been synthetized because they are promising materials to improve nanoscale performance. However, little theoretical study has been carried out regarding the thermal stability of HEA NPs. Here, atomistic simulations have been conducted to study the thermal response of FeCuCrCoNi HEA NPs as a function of size. Atomistic modeling shows that melting point can be explained in terms of a two-phase model without the contribution of surface melting as is predicted through liquid shell models. On the other hand, it is observed that premelting starts with a preferential mobility of Fe and Cu atoms. Simulations show that due to the enhanced diffusion there is no evidence of precipitation or clustering during the thermal load, which is independent of the HEA NP size.
SN  - 2046-2069
ER  -

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