Development and Validation of Interatomic Potential for Sc and Al-Sc Alloys: Thermodynamics, Solidification, and Intermetallic Ordering

Avik Mahata

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arXiv · 2510.15170

Development and Validation of Interatomic Potential for Sc and Al-Sc Alloys: Thermodynamics, Solidification, and Intermetallic Ordering

Avik Mahata

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Abstract

We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable framework. The Sc component accurately reproduces cohesive energy, lattice constants, defect energetics, and the experimental melting point obtained from two-phase coexistence, demonstrating reliable description of both hcp and liquid phases. The Al--Sc binary interaction parameters were fitted using the L1$_2$--Al$_3$Sc reference and benchmarked against first-principles and calorimetric data. The potential reproduces the strong negative formation enthalpy of Al$_3$Sc (--0.45~eV~atom$^{-1}$), correct relative stability of competing phases, and realistic elastic properties. Mixing enthalpies of the liquid alloy agree with ideal-associated-solution and CALPHAD models, confirming that the potential captures exothermic Al--Sc association in the melt. Molecular-dynamics simulations of solidification reveal the expected temperature and composition dependence of homogeneous nucleation. Pure Al crystallizes readily, while Al--1~at.\%~Sc exhibits a longer incubation and slower growth at the same absolute temperature due to reduced undercooling and solute drag. Within the alloy, ordered Al$_3$Sc-type L1$_2$ embryos appear spontaneously, with Sc atoms occupying cube-corner (B) sites surrounded by twelve Al neighbors. Energy--volume trajectories confirm that the potential links thermodynamics to microstructural evolution. Overall, the developed 2NN--MEAM potential provides a quantitatively grounded basis for modeling melting, solidification, and intermetallic ordering in Sc and Al--Sc systems, enabling future multicomponent alloy design and large-scale nucleation studies.

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Avik Mahata. 2025-12-10. Development and Validation of Interatomic Potential for Sc and Al-Sc Alloys: Thermodynamics, Solidification, and Intermetallic Ordering. https://arxiv.org/abs/2510.15170

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