First-principles calculation aided thermodynamic modeling of the Mo-Re system

Ying Yang; Chuan Zhang; Shuanglin Chen; Dane Morgan; Y. Austin Chang

doi:10.1016/j.intermet.2009.10.012

First-principles calculation aided thermodynamic modeling of the Mo-Re system

Ying Yang
, Chuan Zhang
, Shuanglin Chen
, Dane Morgan
, Y. Austin Chang

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

20 Scopus citations

Abstract

A thermodynamic description of the Mo-Re system is successfully developed with the aid of first-principles calculation. The intermetallic phases, σ and χ, in the Mo-Re system were described by sublattice models of Re₁₀(Mo,Re)₄(Mo,Re)₁₆ and (Mo,Re)₁₀(Mo,Re)₂₄Re₂₄, respectively, in accordance with their crystal structures and elemental site occupation preferences. The zero-K enthalpies of formation of the end-member compounds defined by these two models were calculated by first-principles method. The first-principles calculated values together with the critically reviewed experimental data from literature were then used to develop a thermodynamic description of the Mo-Re system using the Calphad approach. Calculated results are in good agreement with experimental data. Differences between this modeling and two other recently reported thermodynamic models of the Mo-Re system are discussed.

Original language	English
Pages (from-to)	574-581
Number of pages	8
Journal	Intermetallics
Volume	18
Issue number	4
DOIs	https://doi.org/10.1016/j.intermet.2009.10.012
State	Published - Apr 2010
Externally published	Yes

Funding

This research was supported under Air Force Office of Scientific and Research Contract No. FA9550-09-C-0048 through STTR program with Dr. Joan Fuller as the program manager. The authors wish to thank Dr. Jaimie Tiley for his interest and advice on this work.

Keywords

A. Intermetallics, miscellaneous
B. Phase diagrams
B. Thermodynamic and thermochemical properties
E. Ab-initio calculations
E. Phase diagram, prediction

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10.1016/j.intermet.2009.10.012

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title = "First-principles calculation aided thermodynamic modeling of the Mo-Re system",

abstract = "A thermodynamic description of the Mo-Re system is successfully developed with the aid of first-principles calculation. The intermetallic phases, σ and χ, in the Mo-Re system were described by sublattice models of Re10(Mo,Re)4(Mo,Re)16 and (Mo,Re)10(Mo,Re)24Re24, respectively, in accordance with their crystal structures and elemental site occupation preferences. The zero-K enthalpies of formation of the end-member compounds defined by these two models were calculated by first-principles method. The first-principles calculated values together with the critically reviewed experimental data from literature were then used to develop a thermodynamic description of the Mo-Re system using the Calphad approach. Calculated results are in good agreement with experimental data. Differences between this modeling and two other recently reported thermodynamic models of the Mo-Re system are discussed.",

keywords = "A. Intermetallics, miscellaneous, B. Phase diagrams, B. Thermodynamic and thermochemical properties, E. Ab-initio calculations, E. Phase diagram, prediction",

author = "Ying Yang and Chuan Zhang and Shuanglin Chen and Dane Morgan and Chang, \{Y. Austin\}",

year = "2010",

month = apr,

doi = "10.1016/j.intermet.2009.10.012",

language = "English",

volume = "18",

pages = "574--581",

journal = "Intermetallics",

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number = "4",

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T1 - First-principles calculation aided thermodynamic modeling of the Mo-Re system

AU - Yang, Ying

AU - Zhang, Chuan

AU - Chen, Shuanglin

AU - Morgan, Dane

AU - Chang, Y. Austin

PY - 2010/4

Y1 - 2010/4

N2 - A thermodynamic description of the Mo-Re system is successfully developed with the aid of first-principles calculation. The intermetallic phases, σ and χ, in the Mo-Re system were described by sublattice models of Re10(Mo,Re)4(Mo,Re)16 and (Mo,Re)10(Mo,Re)24Re24, respectively, in accordance with their crystal structures and elemental site occupation preferences. The zero-K enthalpies of formation of the end-member compounds defined by these two models were calculated by first-principles method. The first-principles calculated values together with the critically reviewed experimental data from literature were then used to develop a thermodynamic description of the Mo-Re system using the Calphad approach. Calculated results are in good agreement with experimental data. Differences between this modeling and two other recently reported thermodynamic models of the Mo-Re system are discussed.

AB - A thermodynamic description of the Mo-Re system is successfully developed with the aid of first-principles calculation. The intermetallic phases, σ and χ, in the Mo-Re system were described by sublattice models of Re10(Mo,Re)4(Mo,Re)16 and (Mo,Re)10(Mo,Re)24Re24, respectively, in accordance with their crystal structures and elemental site occupation preferences. The zero-K enthalpies of formation of the end-member compounds defined by these two models were calculated by first-principles method. The first-principles calculated values together with the critically reviewed experimental data from literature were then used to develop a thermodynamic description of the Mo-Re system using the Calphad approach. Calculated results are in good agreement with experimental data. Differences between this modeling and two other recently reported thermodynamic models of the Mo-Re system are discussed.

KW - A. Intermetallics, miscellaneous

KW - B. Phase diagrams

KW - B. Thermodynamic and thermochemical properties

KW - E. Ab-initio calculations

KW - E. Phase diagram, prediction

UR - https://www.scopus.com/pages/publications/77349095234

U2 - 10.1016/j.intermet.2009.10.012

DO - 10.1016/j.intermet.2009.10.012

M3 - Article

AN - SCOPUS:77349095234

SN - 0966-9795

VL - 18

SP - 574

EP - 581

JO - Intermetallics

JF - Intermetallics

IS - 4

ER -

First-principles calculation aided thermodynamic modeling of the Mo-Re system

Abstract

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Keywords

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