Chemical origin of differences in steel corrosion behaviors of s-electron and p-electron liquid metals by first-principles calculation

Jeong-Hwan Han; Takuji Oda

doi:10.1039/c9cp04315b

Chemical origin of differences in steel corrosion behaviors of s-electron and p-electron liquid metals by first-principles calculation

Physical Chemistry Chemical Physics ◽

10.1039/c9cp04315b ◽

2019 ◽

Vol 21 (46) ◽

pp. 25916-25924

Author(s):

Jeong-Hwan Han ◽

Takuji Oda

Keyword(s):

Transition Metal ◽

First Principles ◽

Liquid Metals ◽

Steel Corrosion ◽

First Principles Calculation ◽

Metal Impurities ◽

Transition Metal Impurities ◽

Corrosion Behaviors

The 4s and 3d orbitals of 3d transition metal impurities interact weakly and strongly with s-band of liquid Na and the p-band of liquid LBE, respectively. The findings explain why steel is corroded differently between s- and p-electron LMs.

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First-principles calculation of transition-metal impurities in LaFeAsO

Physical Review B ◽

10.1103/physrevb.83.144512 ◽

2011 ◽

Vol 83 (14) ◽

Cited By ~ 71

Author(s):

Kazuma Nakamura ◽

Ryotaro Arita ◽

Hiroaki Ikeda

Keyword(s):

Transition Metal ◽

First Principles ◽

First Principles Calculation ◽

Metal Impurities ◽

Transition Metal Impurities

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First-Principles Theory of Transition Metal Impurities in Silicon Carbide

10.21236/ada389332 ◽

2000 ◽

Author(s):

Walter R. Lambrecht

Keyword(s):

Silicon Carbide ◽

Transition Metal ◽

First Principles ◽

Metal Impurities ◽

Transition Metal Impurities

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First-principles calculations of the electronic properties of 3d transition-metal impurities in Al

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/3/19/007 ◽

1991 ◽

Vol 3 (19) ◽

pp. 3285-3300 ◽

Cited By ~ 7

Author(s):

P P Singh

Keyword(s):

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

First Principles Calculations ◽

Metal Impurities ◽

Transition Metal Impurities

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First-principles search for alloying elements that increase corrosion resistance of Mg with second-phase particles of transition metal impurities

Computational Materials Science ◽

10.1016/j.commatsci.2019.04.018 ◽

2019 ◽

Vol 165 ◽

pp. 154-166 ◽

Cited By ~ 5

Author(s):

Mingfei Zhang ◽

Louis G. Hector ◽

Yang Guo ◽

Ming Liu ◽

Liang Qi

Keyword(s):

Corrosion Resistance ◽

Transition Metal ◽

First Principles ◽

Alloying Elements ◽

Second Phase ◽

Metal Impurities ◽

Second Phase Particles ◽

Transition Metal Impurities ◽

Increase Corrosion Resistance

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First-Principles Calculations on Σ3 Grain Boundary Transition Metal Impurities in Multicrystalline Silicon

Japanese Journal of Applied Physics ◽

10.1143/jjap.49.04dp02 ◽

2010 ◽

Vol 49 (4) ◽

pp. 04DP02 ◽

Cited By ~ 6

Author(s):

Ambigapathy Suvitha ◽

Natarajan Sathiyamoorthy Venkataramanan ◽

Ryoji Sahara ◽

Hiroshi Mizuseki ◽

Yoshiyuki Kawazoe

Keyword(s):

Transition Metal ◽

Grain Boundary ◽

First Principles ◽

Multicrystalline Silicon ◽

First Principles Calculations ◽

Metal Impurities ◽

Transition Metal Impurities

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First principles density functional calculation of magnetic moment and hyperfine fields of dilute transition metal impurities in Gd host

Journal of Magnetism and Magnetic Materials ◽

10.1016/j.jmmm.2013.12.015 ◽

2014 ◽

Vol 355 ◽

pp. 142-151 ◽

Cited By ~ 1

Author(s):

S.K. Mohanta ◽

S.N. Mishra ◽

S.K. Srivastava

Keyword(s):

Transition Metal ◽

Magnetic Moment ◽

First Principles ◽

Density Functional ◽

Density Functional Calculation ◽

Hyperfine Fields ◽

Metal Impurities ◽

Transition Metal Impurities

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First-principles study of transition metal impurities in Si

Physical Review B ◽

10.1103/physrevb.77.155201 ◽

2008 ◽

Vol 77 (15) ◽

Cited By ~ 66

Author(s):

Z. Z. Zhang ◽

B. Partoens ◽

Kai Chang ◽

F. M. Peeters

Keyword(s):

Transition Metal ◽

First Principles ◽

Metal Impurities ◽

First Principles Study ◽

Transition Metal Impurities

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First-Principles Search for Alloying Elements that Increase Corrosion Resistance of Mg with Transition Metal Impurities

SSRN Electronic Journal ◽

10.2139/ssrn.3300931 ◽

2018 ◽

Author(s):

Mingfei Zhang ◽

Louis G. Hector, Jr. ◽

Yang Guo ◽

Ming Liu ◽

Liang Qi

Keyword(s):

Corrosion Resistance ◽

Transition Metal ◽

First Principles ◽

Alloying Elements ◽

Metal Impurities ◽

Transition Metal Impurities ◽

Increase Corrosion Resistance

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Chemical states of 3d transition metal impurities in a liquid lead–bismuth eutectic analyzed using first principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp00575j ◽

2017 ◽

Vol 19 (15) ◽

pp. 9945-9956 ◽

Cited By ~ 8

Author(s):

Jeong-Hwan Han ◽

Takuji Oda

Keyword(s):

Transition Metal ◽

First Principles ◽

Liquid Lead ◽

First Principles Calculations ◽

Metal Impurities ◽

Transition Metal Impurities ◽

Chemical States ◽

Lead Bismuth Eutectic

Interactions of 4s and 3d orbitals with the 6p band largely determine the chemical states of 3d transition-metal impurities in a liquid LBE.

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THE MAGNETIC MOMENTS OF HEXAGONAL COBALT-BASE DILUTE ALLOYS WITH 3 d-TRANSITION METAL IMPURITIES

Le Journal de Physique Colloques ◽

10.1051/jphyscol:19711114 ◽

1971 ◽

Vol 32 (C1) ◽

pp. C1-340-C1-341 ◽

Cited By ~ 1

Author(s):

T. WAKIYAMA

Keyword(s):

Transition Metal ◽

Magnetic Moments ◽

Dilute Alloys ◽

Metal Impurities ◽

Transition Metal Impurities ◽

Cobalt Base

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