scholarly journals Ab initio surface properties of Ag–Sn alloys: implications for lead-free soldering

2018 ◽  
Vol 20 (6) ◽  
pp. 4277-4286 ◽  
Author(s):  
Gabriele Saleh ◽  
Chen Xu ◽  
Stefano Sanvito
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Surface Properties ◽  
Lead Free ◽  
Structure Stability

Structure, stability and reactivity of silver–tin alloy surfaces revealed using DFT calculations and discussed in the framework of lead-free soldering.

Discovery of Lead-Free Hybrid Organic/Inorganic Perovskites Using Metaheuristic-Driven DFT Calculations

2021 ◽  
Vol 33 (2) ◽  
pp. 782-798
Author(s):  
Byung Do Lee ◽  
Woon Bae Park ◽  
Jin-Woong Lee ◽  
Minseuk Kim ◽  
Myoungho Pyo ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Lead Free

Comparison of the Bulk and Surface Properties of Ceria and Zirconia by ab Initio Investigations

1999 ◽  
Vol 103 (46) ◽  
pp. 10158-10170 ◽  
Author(s):  
Steve Gennard ◽  
Furio Corà ◽  
C. Richard A. Catlow
Keyword(s):  
Ab Initio ◽  
Surface Properties

FT-IR, FT-Raman spectra and ab initio HF and DFT calculations of 4-N,N′-dimethylamino pyridine

2008 ◽  
Vol 71 (3) ◽  
pp. 898-906 ◽  
Author(s):  
N. Sundaraganesan ◽  
S. Kalaichelvan ◽  
C. Meganathan ◽  
B. Dominic Joshua ◽  
J. Cornard
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Raman Spectra ◽  
Ft Ir ◽  
Hf And Dft Calculations ◽  
Ab Initio Hf ◽  
Ft Raman

Ab-initio study of lead-free double Perovskites Cs2AgZBr6 (Z = Bi, Sb) for Solar cells and other renewable energy applications

2022 ◽  
Vol 306 ◽  
pp. 122781
Author(s):  
Muhammad Waqas Mukhtar ◽  
M. Ramzan ◽  
Muhammad Rashid ◽  
Altaf Hussain ◽  
Muhammad Imran ◽  
...  
Keyword(s):  
Renewable Energy ◽  
Solar Cells ◽  
Ab Initio ◽  
Lead Free ◽  
Double Perovskites ◽  
Ab Initio Study ◽  
Energy Applications

Ab - initio study of alloying effects on structure stability and mechanical properties of α-Nb 5 Si 3

2015 ◽  
Vol 108 ◽  
pp. 121-127 ◽  
Author(s):  
Songxin Shi ◽  
Linggang Zhu ◽  
Lina Jia ◽  
Hu Zhang ◽  
Zhimei Sun
Keyword(s):  
Mechanical Properties ◽  
Ab Initio ◽  
Structure Stability ◽  
Ab Initio Study ◽  
Alloying Effects

A novel supramolecular compound of cadmium(II): Synthesis, characterization, crystal structure, ab initio HF, DFT calculations and solution study

2009 ◽  
Vol 919 (1-3) ◽  
pp. 381-388 ◽  
Author(s):  
Hossein Aghabozorg ◽  
Faranak Manteghi ◽  
Mohammad Ghadermazi ◽  
Masoud Mirzaei ◽  
Ali R. Salimi ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Dft Calculations ◽  
Ab Initio ◽  
Supramolecular Compound ◽  
Solution Study ◽  
Ab Initio Hf
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