Prediction of solution enthalpies of substitutional impurities in aluminium

Marcel H.F. Sluiter, Y. Kawazoe

Research output: Contribution to journalConference article

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)221-232
Number of pages12
JournalModelling and Simulation in Materials Science and Engineering
Volume8
Issue number3
DOIs
Publication statusPublished - 2000 May 1
EventThe Workshop on Thermodynamic and Structural Properties of Alloy Materials - Oranjestad, Aruba
Duration: 1999 Jun 201999 Jun 24

ASJC Scopus subject areas

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

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