Modeling of the sliding resistance of Σ3〈111〉 tungsten grain boundary: Influence of boron additive

D. Fuks; K. Mundim; V. Liubich; S. Dorfman; J. Felsteiner; G. Borstel

doi:10.1016/S1359-835X(00)00108-1

Modeling of the sliding resistance of Σ₃〈111〉 tungsten grain boundary: Influence of boron additive

D. Fuks
, K. Mundim
, V. Liubich
, S. Dorfman
, J. Felsteiner
, G. Borstel

Research output: Contribution to journal › Article › peer-review

Abstract

We performed total energy calculations for extremely dilute disordered W-B solid solutions using the Linear Muffin-Tin Orbitals (LMTO) method within the framework of the Coherent Potential Approximation (CPA). From the obtained values of the total energies of the alloy and the total energies of the pure compounds we calculated the mixing energy as a function of the lattice parameter. Effective interatomic potentials were calculated by means of a recursion procedure. Interatomic potentials were applied in Monte Carlo simulations in order to calculate the elastic properties of ∑₃〈111〉 tungsten grain boundary with and without boron atoms.

Original language	English
Pages (from-to)	591-594
Number of pages	4
Journal	Composites Part A: Applied Science and Manufacturing
Volume	32
Issue number	3-4
DOIs	https://doi.org/10.1016/S1359-835X(00)00108-1
State	Published - 1 Jan 2001
Externally published	Yes

ASJC Scopus subject areas

Ceramics and Composites
Mechanics of Materials

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10.1016/S1359-835X(00)00108-1

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title = "Modeling of the sliding resistance of Σ3〈111〉 tungsten grain boundary: Influence of boron additive",

abstract = "We performed total energy calculations for extremely dilute disordered W-B solid solutions using the Linear Muffin-Tin Orbitals (LMTO) method within the framework of the Coherent Potential Approximation (CPA). From the obtained values of the total energies of the alloy and the total energies of the pure compounds we calculated the mixing energy as a function of the lattice parameter. Effective interatomic potentials were calculated by means of a recursion procedure. Interatomic potentials were applied in Monte Carlo simulations in order to calculate the elastic properties of ∑3〈111〉 tungsten grain boundary with and without boron atoms.",

author = "D. Fuks and K. Mundim and V. Liubich and S. Dorfman and J. Felsteiner and G. Borstel",

year = "2001",

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TY - JOUR

T1 - Modeling of the sliding resistance of Σ3〈111〉 tungsten grain boundary

T2 - Influence of boron additive

AU - Fuks, D.

AU - Mundim, K.

AU - Liubich, V.

AU - Dorfman, S.

AU - Felsteiner, J.

AU - Borstel, G.

PY - 2001/1/1

Y1 - 2001/1/1

N2 - We performed total energy calculations for extremely dilute disordered W-B solid solutions using the Linear Muffin-Tin Orbitals (LMTO) method within the framework of the Coherent Potential Approximation (CPA). From the obtained values of the total energies of the alloy and the total energies of the pure compounds we calculated the mixing energy as a function of the lattice parameter. Effective interatomic potentials were calculated by means of a recursion procedure. Interatomic potentials were applied in Monte Carlo simulations in order to calculate the elastic properties of ∑3〈111〉 tungsten grain boundary with and without boron atoms.

AB - We performed total energy calculations for extremely dilute disordered W-B solid solutions using the Linear Muffin-Tin Orbitals (LMTO) method within the framework of the Coherent Potential Approximation (CPA). From the obtained values of the total energies of the alloy and the total energies of the pure compounds we calculated the mixing energy as a function of the lattice parameter. Effective interatomic potentials were calculated by means of a recursion procedure. Interatomic potentials were applied in Monte Carlo simulations in order to calculate the elastic properties of ∑3〈111〉 tungsten grain boundary with and without boron atoms.

UR - https://www.scopus.com/pages/publications/0035281966

U2 - 10.1016/S1359-835X(00)00108-1

DO - 10.1016/S1359-835X(00)00108-1

M3 - Article

AN - SCOPUS:0035281966

SN - 1359-835X

VL - 32

SP - 591

EP - 594

JO - Composites Part A: Applied Science and Manufacturing

JF - Composites Part A: Applied Science and Manufacturing

IS - 3-4

ER -

Modeling of the sliding resistance of Σ₃〈111〉 tungsten grain boundary: Influence of boron additive

Abstract

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