Identifying the mechanistic insights into PbSeO3 decomposition, during milling, to give way to PbSe: An experimental and theoretical approach

Rojas-Chávez, H.; Miralrio, Alan; Cruz-Martínez, H.; Martínez-Espinosa, J.A.; Carbajal-Franco, G.; Juárez-García, J. M.

doi:10.1016/j.commatsci.2022.111291

Cited by 2 publications

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“…The high-energy milling (HEM) process induces high-energy impacts on the loaded powders in the vial by collisions between milling media and precursors, causing severe plastic deformation, repeated fracturing and mechanical kneading of particles [ 1 , 2 , 3 ], which have effects on the final structure, morphology and properties of the as-milled products [ 1 , 4 ]. For instance, it has been documented that in ductile–ductile systems, the mechanical kneading of particles is dominant during milling over fracturing [ 3 , 5 ].…”

Section: Introductionmentioning

confidence: 99%

A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe

Rojas-Chávez

Miralrio

Juárez-García³

et al. 2022

IJMS

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A process control agent is an organic additive used to regulate the balance between fracturing and mechanical kneading, which control the size of the as-milled particles. Tributyl phosphate (TBP) is evaluated to act as surface modifier of PbTe, and it is compared with the results obtained using formaldehyde (CH2O). In order to elucidate the nature of the interaction between TBP and the PbTe surface, global and local descriptors were calculated via the density functional theory. First, TBP and CH2O molecules are structurally optimized. Then, vertical ionization energies as well as vertical electron affinities are calculated to elucidate how both molecules behave energetically against removal and electron gain, respectively. The results were compared with those obtained from the electrostatic potential mapped on the van der Waals isosurface. It is inferred that the theoretical insights are useful to propose adsorption modes of TBP and CH2O on the PbTe surface, which are usable to rationalize the facets exposed by PbTe after the surface treatment. The optimized structures of the compound systems showed a close correlation between the surface energy shift (Δγ) and the PbTe facets exhibited. Finally, a Wulff construction was built to compare the usage of TBP and CH2O molecules in PbTe morphology.

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