First principles studies for formation mechanism and properties of ethylene molecule adsorbing on diamond (100) surface

Hao Jin; Ying Dai; Run Long; Meng Guo; Baibiao Huang; Ruiqin Zhang

doi:10.1063/1.2894867

First principles studies for formation mechanism and properties of ethylene molecule adsorbing on diamond (100) surface

The Journal of Chemical Physics ◽

10.1063/1.2894867 ◽

2008 ◽

Vol 128 (11) ◽

pp. 114710 ◽

Cited By ~ 1

Author(s):

Hao Jin ◽

Ying Dai ◽

Run Long ◽

Meng Guo ◽

Baibiao Huang ◽

...

Keyword(s):

Formation Mechanism ◽

First Principles ◽

Ethylene Molecule

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Effects of H, O, P, S and N Impurities on the Plasticity De-formation Mechanism of Ni by First-Principles Calculations

Rare Metal Materials and Engineering ◽

10.1016/s1875-5372(18)30079-1 ◽

2018 ◽

Vol 47 (1) ◽

pp. 99-102

Author(s):

Li Chunxia ◽

Dang Suihu ◽

Wang Liping ◽

Zhang Caili ◽

Han Peide

Keyword(s):

Formation Mechanism ◽

First Principles ◽

First Principles Calculations

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Formation mechanism and stability of the phase in the interface of tungsten carbide particles reinforced iron matrix composites: First principles calculations and experiments

Journal of Materials Research ◽

10.1557/jmr.2016.268 ◽

2016 ◽

Vol 31 (16) ◽

pp. 2376-2383 ◽

Cited By ~ 6

Author(s):

Zulai Li ◽

He Wei ◽

Quan Shan ◽

Yehua Jiang ◽

Rong Zhou ◽

...

Keyword(s):

Tungsten Carbide ◽

Formation Mechanism ◽

First Principles ◽

Matrix Composites ◽

First Principles Calculations ◽

Iron Matrix ◽

Image Position ◽

Carbide Particles

Abstract

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First principles investigation on interface properties and formation mechanism of γ-Fe/CeO2 heterogeneous nucleation interface

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2020.154867 ◽

2020 ◽

Vol 831 ◽

pp. 154867 ◽

Cited By ~ 1

Author(s):

Xiaoyong Jiao ◽

Wantang Fu ◽

Zhijun Shi ◽

Zhengjun Li ◽

Yefei Zhou ◽

...

Keyword(s):

Formation Mechanism ◽

Heterogeneous Nucleation ◽

First Principles ◽

Interface Properties

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Diffusion-Assisted Formation Mechanism of Molecular Break Junctions: A First-Principles Study of Benzenethiolate on Au(111)

The Journal of Physical Chemistry C ◽

10.1021/jp110072w ◽

2011 ◽

Vol 115 (8) ◽

pp. 3460-3465 ◽

Cited By ~ 1

Author(s):

Yongduo Liu ◽

Vidvuds Ozolins

Keyword(s):

Formation Mechanism ◽

First Principles ◽

Break Junctions ◽

First Principles Study

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Formation mechanism of β’’-Mg5Si6 and its PFZ in an Al-Mg-Si-Mn alloy: experiment and first-principles calculations

10.21203/rs.3.rs-1036479/v1 ◽

2021 ◽

Author(s):

Xiaoming Qian ◽

Yong Li ◽

Zhaodong Wang

Keyword(s):

Formation Mechanism ◽

First Principles ◽

Constitutional Supercooling ◽

First Principles Calculations ◽

Heating Period

Abstract Formation mechanism of β’’-Mg5Si6 and its PFZ in an Al-Mg-Si-Mn alloy was studied by the means of experiment and first-principles calculations. Results show that at 270°C during the 100 °C/h heating period, β’’-Mg5Si6 precipitated inside the dendrites, whereas precipitation free zones (PFZs) of β’’-Mg5Si6 presented near the dendrite arm regions. The formation of the β’’-Mg5Si6 and its PFZ were related to the concentration of vacancy. Low-concertation zones of vacancy formed near the eutectics during the solidification due to the constitutional supercooling, no β’’-Mg5Si6 precipitated in the low-concertation zones of vacancy due to the vacancy-dependence of β’’-Mg5Si6, the Si vacancy-containing β’’-Mg5Si6 was extremely unstable and Si vacancies prefer to stay away from distribution.

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