Invertible and non-invertible alloy ising problems

C. Wolverton*, Alex Zunger, B. Schönfeld

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

22 Scopus citations

Abstract

Physical properties of alloys are compared as computed from 'direct' and 'inverse' procedures. The direct procedure involves Monte Carlo simulations of a set of local density approximation (LDA)-derived pair and multibody interactions {vf}, generating short-range order (SRO), ground states, order-disorder transition temperatures, and structural energy differences. The inverse procedure involves 'inverting' the SRO generated from {vj} via inverse-Monte Carlo to obtain a set of pair only interactions {ṽf}. The physical properties generated from {ṽf} are then compared with those from {vf}. We find the following: (i) Inversion of the SRO is possible (even when {vf} contains multibody interactions but {ṽf} does not), (ii) Nevertheless, the resulting problem interactions {ṽf} agree with the input interactions {ṽf} only when the problem is dominated by pair interactions. Otherwise, {ṽf} are very different from {vf}. (iii) The same SRO pattern can be produced by drastically different sets {vf}. Thus, the effective interactions deduced from inverting SRO are not unique, (iv) Inverting SRO always misses configuration-independent (but composition-dependent) energies such as the volume deformation energy G(x); consequently, the ensuing {ṽf} cannot be used to describe formation enthalpies or two-phase regions of the phase diagram, which depend on G(x).

Original languageEnglish (US)
Pages (from-to)519-523
Number of pages5
JournalSolid State Communications
Volume101
Issue number7
DOIs
StatePublished - Feb 1997

Keywords

  • A. Disordered systems
  • D. Order-disorder effects
  • D. Thermodynamic properties

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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