Machine learning potentials for multicomponent systems: The Ti-Al binary system

Interatomic potentials for atomistic simulations of the Ti-Al system

Semiempirical interatomic potentials have been developed for Al, a-Ti, and g-TiAl within the embedded atom method ~EAM! formalism by fitting to a large database of experimental as well as ab initio data. The ab initio calculations were performed by the linearized augmented plane wave ~LAPW! method within the density functional theory to obtain the equations of state for a number of crystal stru...

Mechanical Alloys in The Al-rich Part of the Al-Ti Binary System

Aluminum is commonly used as fuel additive for propellants, incendiaries, and explosives. The main limitation to its use lies in comparatively slow ignition and oxidation/combustion kinetics. Performance can be significantly improved if pure aluminum is substituted by thermodynamically less stable alloys. In this context, mechanical alloys in the aluminum-rich section of the Al-Ti binary system...

Analytic bond-order potentials for multicomponent systems

Classical interatomic bond-order potentials (BOPs) have previously been obtained by coarse-graining the quantum-mechanical electronic structure within the chemically intuitive reduced tight-binding (TB) framework. This paper generalizes the reduced tight-binding approximation to the case of multicomponent sp-valent systems, thereby allowing a rigorous derivation of expressions for the and bond ...

Assessment of the Al–Fe–Ti system

The Al–Fe–Ti system has been assessed and the limiting binary systems are shortly reviewed. Based on a thorough review of the literature, isotherms at 800, 900, and 1000 °C have been re-evaluated and a provisional isotherm at 1200 °C is presented for the first time. The effect of alloying the binary phases with the third component is reviewed with regard to the ternary homogeneity ranges, cryst...

Novel Learning Tasks From Pra ti al