## 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 {v_{f}}, generating short-range order (SRO), ground states, order-disorder transition temperatures, and structural energy differences. The inverse procedure involves 'inverting' the SRO generated from {v_{j}} via inverse-Monte Carlo to obtain a set of pair only interactions {ṽ_{f}}. The physical properties generated from {ṽ_{f}} are then compared with those from {v_{f}}. We find the following: (i) Inversion of the SRO is possible (even when {v_{f}} contains multibody interactions but {ṽ_{f}} does not), (ii) Nevertheless, the resulting problem interactions {ṽ_{f}} agree with the input interactions {ṽ_{f}} only when the problem is dominated by pair interactions. Otherwise, {ṽ_{f}} are very different from {v_{f}}. (iii) The same SRO pattern can be produced by drastically different sets {v_{f}}. 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 {ṽ_{f}} cannot be used to describe formation enthalpies or two-phase regions of the phase diagram, which depend on G(x).

Original language | English (US) |
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Pages (from-to) | 519-523 |

Number of pages | 5 |

Journal | Solid State Communications |

Volume | 101 |

Issue number | 7 |

DOIs | |

State | Published - Feb 1997 |

## Keywords

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

## ASJC Scopus subject areas

- General Chemistry
- Condensed Matter Physics
- Materials Chemistry