Predicting the formation enthalpies of binary intermetallic compounds

R. F. Zhang; S. H. Sheng; B. X. Liu

doi:10.1016/j.cplett.2007.06.031

Predicting the formation enthalpies of binary intermetallic compounds

R. F. Zhang^*
, S. H. Sheng
, B. X. Liu

^*Corresponding author for this work

Technical University of Munich
Tsinghua University

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

92 Scopus citations

Abstract

A model is improved for predicting the formation enthalpies of binary transition metal systems and testified by comparing with the recently reported experimental data. The predictions by the improved model are in better agreement with 362 experimental data while comparing with Miedema's theory. In addition, the predictive ability has also been addressed by comparing with ab initio calculations. A systematic analysis shows that the improved model is a reliable semi-quantitative method for predicting the formation enthalpy of intermetallic compounds with a reasonable statistical precise.

Original language	English
Pages (from-to)	511-514
Number of pages	4
Journal	Chemical Physics Letters
Volume	442
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2007.06.031
State	Published - 17 Jul 2007
Externally published	Yes

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10.1016/j.cplett.2007.06.031

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title = "Predicting the formation enthalpies of binary intermetallic compounds",

abstract = "A model is improved for predicting the formation enthalpies of binary transition metal systems and testified by comparing with the recently reported experimental data. The predictions by the improved model are in better agreement with 362 experimental data while comparing with Miedema's theory. In addition, the predictive ability has also been addressed by comparing with ab initio calculations. A systematic analysis shows that the improved model is a reliable semi-quantitative method for predicting the formation enthalpy of intermetallic compounds with a reasonable statistical precise.",

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year = "2007",

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AU - Sheng, S. H.

AU - Liu, B. X.

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Y1 - 2007/7/17

N2 - A model is improved for predicting the formation enthalpies of binary transition metal systems and testified by comparing with the recently reported experimental data. The predictions by the improved model are in better agreement with 362 experimental data while comparing with Miedema's theory. In addition, the predictive ability has also been addressed by comparing with ab initio calculations. A systematic analysis shows that the improved model is a reliable semi-quantitative method for predicting the formation enthalpy of intermetallic compounds with a reasonable statistical precise.

AB - A model is improved for predicting the formation enthalpies of binary transition metal systems and testified by comparing with the recently reported experimental data. The predictions by the improved model are in better agreement with 362 experimental data while comparing with Miedema's theory. In addition, the predictive ability has also been addressed by comparing with ab initio calculations. A systematic analysis shows that the improved model is a reliable semi-quantitative method for predicting the formation enthalpy of intermetallic compounds with a reasonable statistical precise.

UR - https://www.scopus.com/pages/publications/34347334469

U2 - 10.1016/j.cplett.2007.06.031

DO - 10.1016/j.cplett.2007.06.031

M3 - 文章

AN - SCOPUS:34347334469

SN - 0009-2614

VL - 442

SP - 511

EP - 514

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Predicting the formation enthalpies of binary intermetallic compounds

Abstract

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