Prediction of solution enthalpies of substitutional impurities in aluminium

Marcel H.F. Sluiter, Y. Kawazoe

研究成果: Conference article

9 引用 (Scopus)

抜粋

A method for calculating the solution enthalpy of substitutional impurities in crystals is derived. A difficulty that arises in the ab initio calculation of the solution enthalpy is that the long-ranged elastic strain contribution cannot be computed within the rather small supercells that are computationally feasible. Here, we suggest combining atomistic ab initio methods with continuum elasticity theory to treat the problem of the long-ranged elastic strain. Additionally, it is shown that the solution enthalpy can be very useful for estimating the enthalpy of mixing.

元の言語English
ページ(範囲)221-232
ページ数12
ジャーナルModelling and Simulation in Materials Science and Engineering
8
発行部数3
DOI
出版物ステータスPublished - 2000 5 1
イベントThe Workshop on Thermodynamic and Structural Properties of Alloy Materials - Oranjestad, Aruba
継続期間: 1999 6 201999 6 24

ASJC Scopus subject areas

  • Modelling and Simulation
  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications

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