Pentlandite sulfur core electron binding energies     

Siew Wei Goh  Alan N. Buckley  Robert N. Lamb  Liang-Jen Fan  Ling-Yun Jang  Yaw-wen Yang 《Physics and Chemistry of Minerals》2006,33(7):445-456

A number of freshly abraded surfaces of pentlandite have been characterised by X-ray photoelectron spectroscopy to establish whether the initial intensity of the S 2p component near 161.4 eV, previously assigned to the 25% of S atoms in fourfold coordination by metal atoms in pentlandite, was always at least 25% of the total S 2p intensity. It was found that the intensity of this S 2p component could be lower than 20% for surfaces that were not significantly oxidised. To assess whether the proposed 0.75–0.8 eV 2p binding energy difference for the two sulfur environments in pentlandite was justified, ab initio calculations of the difference in core electron binding energies and of the densities of unfilled states have been carried out. The corresponding simulated S K near-edge X-ray absorption fine structure (NEXAFS) spectra have been compared with experimental spectra. The calculated S 2p and S 1s binding energy differences were 0.45 and 0.5 eV at most, in agreement with the experimental NEXAFS spectra. It was concluded that the S 2p component near 161.4 eV arises entirely from violarite present at the pentlandite surface rather than from 4-coordinate S in pentlandite itself. Ab initio calculations of the difference in S 2p binding energies for the 2- and 3-coordinate S in stibnite have also been carried out and found to be quite small, in agreement with previously reported experimental values. Nevertheless, for both pentlandite and stibnite, calculations have confirmed that an increase in coordination number is associated with an increase in sulfur core electron binding energies, even although that increase is barely measurable for the latter sulfide.  相似文献   

Estimation of diaphragm wall deflections for deep braced excavation in anisotropic clays using ensemble learning     

Runhong Zhang  Chongzhi Wu  Anthony T.C.Goh  Thomas Bohlke  Wengang Zhang 《地学前缘(英文版)》2021,12(1):365-373

This paper adopts the NGI-ADP soil model to carry out finite element analysis,based on which the effects of soft clay anisotropy on the diaphragm wall deflections in the braced excavation were evaluated.More than one thousand finite element cases were numerically analyzed,followed by extensive parametric studies.Surrogate models were developed via ensemble learning methods(ELMs),including the e Xtreme Gradient Boosting(XGBoost),and Random Forest Regression(RFR)to predict the maximum lateral wall deformation(δhmax).Then the results of ELMs were compared with conventional soft computing methods such as Decision Tree Regression(DTR),Multilayer Perceptron Regression(MLPR),and Multivariate Adaptive Regression Splines(MARS).This study presents a cutting-edge application of ensemble learning in geotechnical engineering and a reasonable methodology that allows engineers to determine the wall deflection in a fast,alternative way.  相似文献