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Register a new userReaxFF Reactive Force Field Development for Cu/Si Systems and application to Copper Cluster Formation During Cu Diffusion Inside Silicon
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Added by
Mahdi Khajeh Talkhoncheh
Publication date
2021
fields
Physics
and research's language is
English
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Transition metal impurities such as nickel, copper, and iron, in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits and solar cells. To study the impact of copper impurities inside bulk silicon on the electrical properties of the material, one needs to understand the configurational space of copper atoms incorporated inside the silicon lattice. In this work, we performed ReaxFF reactive force field based molecular dynamics simulations, studying different configurations of individual and crystalline copper atoms inside bulk silicon by looking at the diffusional behavior of copper in silicon. The ReaxFF Cu/Si parameter set was developed by training against DFT data, including the energy barrier for an individual Cu-atom inside a silicon lattice. We found that the diffusion of copper atoms has a direct relationship with the temperature. Moreover, it is also shown that individual copper atoms start to clusterize inside bulk silicon at elevated temperatures. Our simulation results provide a comprehensive picture of the effects of temperature and copper concentration on the crystallization of individual copper inside silicon lattice. Finally, the stress-strain relationship of Cu/Si compounds under uniaxial tensile loading have been obtained. Our results indicate a decrease in the elastic modulus with increasing level of Cu-impurity concentration. We observe spontaneous microcracking of the Si during the stress-strain tests as a consequence of the formation of a small Cu clusters adjacent to the Si surface.
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Boron forms compounds with nearly all metals, with notable exception of copper and other group IB and IIB elements. Here, we report an unexpected discovery of ordered copper boride grown epitaxially on Cu(111) under ultrahigh vacuum. Scanning tunneling microscopy experiments combined with ab initio evolutionary structure prediction reveal a remarkably complex structure of 2D-Cu8B14. Strong intra-layer p-d hybridization and a large amount of charge transfer between Cu and B atoms are the key factors for the emergence of copper boride. This makes the discovered material unique and opens up the possibility of synthesizing ordered low-dimensional structures in similar immiscible systems.
We have developed a classical two- and three-body interaction potential to simulate the hydroxylated, natively oxidised Si surface in contact with water solutions, based on the combination and extension of the Stillinger-Weber potential and of a potential originally developed to simulate SiO2 polymorphs. The potential parameters are chosen to reproduce the structure, charge distribution, tensile surface stress and interactions with single water molecules of a natively oxidised Si surface model previously obtained by means of accurate density functional theory simulations. We have applied the potential to the case of hydrophilic silicon wafer bonding at room temperature, revealing maximum room temperature work of adhesion values for natively oxidised and amorphous silica surfaces of 97 mJ/m2 and 90mJ/m2, respectively, at a water adsorption coverage of approximately 1 monolayer. The difference arises from the stronger interaction of the natively oxidised surface with liquid water, resulting in a higher heat of immersion (203 mJ/m2 vs. 166 mJ/m2), and may be explained in terms of the more pronounced water structuring close to the surface in alternating layers of larger and smaller density with respect to the liquid bulk. The computed force-displacement bonding curves may be a useful input for cohesive zone models where both the topographic details of the surfaces and the dependence of the attractive force on the initial surface separation and wetting can be taken into account.
The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code verb+PACE+ that is suitable for use in large scale atomistic simulations. We briefly review the atomic cluster expansion and give detailed expressions for energies and forces as well as efficient algorithms for their evaluation. We demonstrate that the atomic cluster expansion as implemented in verb+PACE+ shifts a previously established Pareto front for machine learning interatomic potentials towards faster and more accurate calculations. Moreover, general purpose parameterizations are presented for copper and silicon and evaluated in detail. We show that the new Cu and Si potentials significantly improve on the best available potentials for highly accurate large-scale atomistic simulations.
In the ternary system Sr-Cu-Ge, a clathrate type-I phase, Sr8Cu5.3Ge40.7 (a = 1.06311(3), exists close to the Zintl limit in a small temperature interval. Sr8Cu5.3Ge40.7 decomposes eutectoidally on cooling at 730{deg}C into (Ge), SrGe2 and tau1-SrCu2-xGe2+x. Phase equilibria at 700{deg}C have been established for the Ge rich part and are characterized by the appearance of only one ternary compound, tau1-SrCu2-xGe2+x, which crystallizes with the ThCr2Si2 structure type and forms a homogeneity range up to x=0.4 (a = 0.42850(4), c = 1.0370(1) nm). Additionally, the extent of the clathrate type-I solid solution Ba8-xSrxCuyGe46-y (5.2 < y < 5.4) has been studied at various temperatures. The clathrate type-I crystal structure (space group ) has been proven by X-ray single crystal diffraction on two single crystals with composition Sr8Cu5.3Ge40.7 (a = 1.06368(2) nm) and Ba4.9Sr3.1Cu5.3Ge40.7 (a = 1.06748(2) nm) measured at 300, 200 and 100 K. From the temperature dependency of the lattice parameters and the atomic displacement parameters, the thermal expansion coefficients, the Debye- and Einstein-temperatures and the speed of sound have been determined. From heat capacity measurements of Sr8Cu5.3Ge40.7 at low temperatures, the Sommerfeld coefficient and the Debye temperature have been extracted, whereas from a detailed analysis of these data at higher temperatures, Einstein branches of the phonon dispersion relation have been derived and compared with those obtained from the atomic displacement parameters. Electrical resistivity measurements of Sr8Cu5.3Ge40.7 reveal a rather metallic behaviour in the low temperature range (< 300 K).
247 -
Henry H. Wu
, Dallas R. Trinkle (Department of Materials Science andn Engineering
, University of Illinois
2009
A binary embedded-atom method (EAM) potential is optimized for Cu on Ag(111) by fitting to ab initio data. The fitting database consists of DFT calculations of Cu monomers and dimers on Ag(111), specifically their relative energies, adatom heights, and dimer separations. We start from the Mishin Cu-Ag EAM potential and first modify the Cu-Ag pair potential to match the FCC/HCP site energy difference then include Cu-Cu pair potential optimization for the entire database. The optimized EAM potential reproduce DFT monomer and dimer relative energies and geometries correctly. In trimer calculations, the potential produces the DFT relative energy between FCC and HCP trimers, though a different ground state is predicted. We use the optimized potential to calculate diffusion barriers for Cu monomers, dimers, and trimers. The predicted monomer barrier is the same as DFT, while experimental barriers for monomers and dimers are both lower than predicted here. We attribute the difference with experiment to the overestimation of surface adsorption energies by DFT and a simple correction is presented. Our results show that the optimized Cu-Ag EAM can be applied in the study of larger Cu islands on Ag(111).
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