{
  "id": "cond-mat/0201473",
  "version": "v2",
  "published": "2002-01-25T15:59:18.000Z",
  "updated": "2002-01-28T16:56:10.000Z",
  "title": "Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic",
  "authors": [
    "A. van de Walle",
    "M. Asta"
  ],
  "journal": "A. van de Walle and M. Asta, Modelling Simul. Mater. Sci. Eng. 10, 521-538 (2002).",
  "doi": "10.1088/0965-0393/10/5/304",
  "categories": [
    "cond-mat.stat-mech"
  ],
  "abstract": "Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the desired quantities. To address this problem, we have devised a variety of high-level algorithms that serve as an interface between the user and a traditional MC code. The user specifies the goals sought in a high-level form that our algorithms convert into elementary tasks to be performed by a standard MC code. For instance, our algorithms permit the determination of the free energy of an alloy phase over its entire region of stability within a specified accuracy, without requiring any user intervention during the calculations. Our algorithms also enable the direct determination of composition-temperature phase boundaries without requiring the calculation of the whole free energy surface of the alloy system.",
  "revisions": [
    {
      "version": "v2",
      "updated": "2002-01-28T16:56:10.000Z"
    }
  ],
  "analyses": {
    "keywords": [
      "self-driven lattice-model monte carlo simulations",
      "alloy thermodynamic",
      "free energy",
      "algorithms",
      "standard mc code"
    ],
    "tags": [
      "journal article"
    ],
    "note": {
      "typesetting": "TeX",
      "pages": 0,
      "language": "en",
      "license": "arXiv",
      "status": "editable"
    }
  }
}