Growth of the Pt/Cu(111) surface alloy: Self-learning kinetic Monte Carlo simulations

Evaluating the applicability of classical and neural network interatomic potentials for modeling body centered cubic polymorph of magnesium

“…After the development of the first Daw and Baskes EAM potentials described by equation ( 1) in the 80s, the TB-SMA models were the first modification of the EAM potentials applied to the study of pure Mg. The TB-SMA potentials have been proved to reproduce accurately elastic and transport properties in alloys [55]. In the present work, we analyze the performance of two TB-SMA models, which can be described by the Finnis-Sinclair formulation of the EAM potential [56], given by the following expression [50]:…”

Step-Edge Decoration and Clustering of Pt Atoms on a Cu(211) Stepped Surface

“…31,32 Extensive research has been conducted on the growth mechanism, thermal stability, and alloy formation behavior of Pt films deposited on Cu(111) surfaces. [10][11][12]14,18,27,33,34 Previous studies indicated that Pt films on Cu(111) grew in a layer-by-layer manner. 11,18,34 Upon annealing, these films have the potential to form surface alloys due to the intermixing of Pt and Cu.…”

“…Pt, a costly and exceptionally active material, can be applied as a thin layer on more economical metal substrates, such as copper (Cu). − The activity of Pt can be adjusted through both structural and electronic effects for different applications such as the water gas shift reaction (WGSR) and electrochemical oxygen reduction reaction (ORR). , Extensive research has been conducted on the growth mechanism, thermal stability, and alloy formation behavior of Pt films deposited on Cu(111) surfaces. − ,,,,, Previous studies indicated that Pt films on Cu(111) grew in a layer-by-layer manner. ,, Upon annealing, these films have the potential to form surface alloys due to the intermixing of Pt and Cu. − , Theoretical studies suggest that the alloying process is driven by a combination of factors, including the difference in surface free energy between Pt and Cu, the negative mixing enthalpy between the two metals, and elastic strain relief. ,− It has been shown that Pt and Cu can intermix more easily through the step edges. , To investigate the effect of steps on surface alloying, Dastoor et al deposited Pt on Cu(111) and Cu(12 12 11) . Experimental evidence demonstrates that at room temperature, the amount of Pt concentrated in the second layer beneath the surface increases when the Cu substrate has a higher number of steps on its surface.…”

Sensitivity analysis and uncertainty propagation for SMA-TB potentials

“…The ability of these simulations to correctly predict the properties of the studied materials depends on the interatomic potentials used and on their parameters. Many interatomic potentials have been developed in the last years (pair potentials, Lennard-Jones [5], Finnis Sinclair [6], EAM [7][8][9][10], SMA-TB [11][12][13][14][15] , MEAM [16,17], REAXFF [18][19][20], Finnis Sinclair [6], ADP [21][22][23]…). These potentials depend on a more or less important number of parameters, from two parameters for Lennard-Jones potentials to twelve parameters for ADP potentials.…”

“…(𝑨, 𝝃, 𝒑, 𝒒) quadruple for several transition metals found in literature[14] and corresponding physical properties from our work and ab initio[63] or experiment values[64] in parenthesis.…”