First-principles-based mesoscale modeling of the solute-induced stabilization of 〈100〉 tilt grain boundaries in an Al–Pb alloy

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.

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First-Principles Study of Substitutional Impurity Segregation in Zirconia, Hafnia, and Yttria-Stabilized-Zirconia Grain Boundaries

2018 Joint Propulsion Conference ◽

10.2514/6.2018-4830 ◽

2018 ◽

Author(s):

Maziar Behtash ◽

Jian Luo ◽

Kesong Yang

Keyword(s):

Grain Boundaries ◽

First Principles ◽

Yttria Stabilized Zirconia ◽

Stabilized Zirconia ◽

Substitutional Impurity ◽

First Principles Study ◽

Impurity Segregation

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A first principles investigation of zinc induced embrittlement at grain boundaries in bcc iron

Acta Materialia ◽

10.1016/j.actamat.2015.02.018 ◽

2015 ◽

Vol 90 ◽

pp. 69-76 ◽

Cited By ~ 35

Author(s):

Klaus-Dieter Bauer ◽

Mira Todorova ◽

Kurt Hingerl ◽

Jörg Neugebauer

Keyword(s):

Grain Boundaries ◽

First Principles ◽

Bcc Iron

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Fast and scalable prediction of local energy at grain boundaries: machine-learning based modeling of first-principles calculations

Modelling and Simulation in Materials Science and Engineering ◽

10.1088/1361-651x/aa8276 ◽

2017 ◽

Vol 25 (7) ◽

pp. 075003 ◽

Cited By ~ 12

Author(s):

Tomoyuki Tamura ◽

Masayuki Karasuyama ◽

Ryo Kobayashi ◽

Ryuichi Arakawa ◽

Yoshinori Shiihara ◽

...

Keyword(s):

Machine Learning ◽

Grain Boundaries ◽

First Principles ◽

Local Energy ◽

First Principles Calculations

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Anomalous diffusion of water molecules at grain boundaries in ice Ih

Physical Chemistry Chemical Physics ◽

10.1039/c8cp00933c ◽

2018 ◽

Vol 20 (20) ◽

pp. 13944-13951 ◽

Cited By ~ 6

Author(s):

Pedro Augusto Franco Pinheiro Moreira ◽

Roberto Gomes de Aguiar Veiga ◽

Ingrid de Almeida Ribeiro ◽

Rodrigo Freitas ◽

Julian Helfferich ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Grain Boundaries ◽

Anomalous Diffusion ◽

First Principles ◽

Water Molecules ◽

Diffusive Behavior ◽

Classical Molecular Dynamics ◽

Dynamics Simulations

First-principles and classical molecular dynamics simulations show that diffusion of water molecules at pre-melted grain boundaries in ice is glassy-like, showing sub-diffusive behavior.

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The Roles of Oxide Interfaces and Grain Boundaries in Helium Management in Nano-Structure Ferritic Alloys: A First Principles Study

TMS 2016 145th Annual Meeting & Exhibition ◽

10.1007/978-3-319-48254-5_72 ◽

2016 ◽

pp. 599-606

Author(s):

Y. Jiang ◽

L.-T. Yang ◽

J. Xu ◽

G. R. Odette ◽

Y. Wu ◽

...

Keyword(s):

Grain Boundaries ◽

First Principles ◽

Nano Structure ◽

Oxide Interfaces ◽

Ferritic Alloys ◽

First Principles Study

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Alloying effects of Ag on grain boundaries and alumina interfaces in copper: a first principles prediction

RSC Advances ◽

10.1039/c7ra08613j ◽

2017 ◽

Vol 7 (76) ◽

pp. 48230-48237 ◽

Cited By ~ 1

Author(s):

F. Teng ◽

G. Q. Lan ◽

Y. Jiang ◽

M. Song ◽

S. J. Liu ◽

...

Keyword(s):

Mechanical Properties ◽

Grain Boundaries ◽

First Principles ◽

Oxide Dispersion Strengthened ◽

Oxide Dispersion ◽

Oxide Interfaces ◽

Alloying Effects

The mechanical properties of oxide dispersion-strengthened copper are largely dictated by its internal interfaces, i.e. the oxide interfaces and the grain boundaries (GBs).

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