### Abstract

This study has considered the two most important aspects of thermodynamic description of a real crystal. Until now, each of these has been analyzed in the literature only in isolation from the other. In the general case both factors must be considered within a unified approach. The calculation technique would proceed as follows: 1) The equilibrium atomic volume (Ω_{0}) at fixed temperature is calculated within the framework of thermodynamic perturbation theory; 2) for known (Ω_{0}) and atomic oscillation frequency values, which "correct" the pair interaction potential by means of the Debye-Waller factor, the molecular dynamics method is used to calculate the real crystal structure and frequency distribution; 3) substitution of these data in thermodynamic perturbation theory equations completes the iterative procedure of thermodynamic Gibbs potential calculation with consideration of the real crystal structure. Use of the proposed approach will permit a study of the structure and state of real crystal under arbitrary external conditions.

Original language | English |
---|---|

Pages (from-to) | 1148-1154 |

Number of pages | 7 |

Journal | Soviet Physics Journal |

Volume | 25 |

Issue number | 12 |

DOIs | |

Publication status | Published - Dec 1982 |

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### ASJC Scopus subject areas

- Physics and Astronomy(all)
- Engineering(all)

### Cite this

*Soviet Physics Journal*,

*25*(12), 1148-1154. https://doi.org/10.1007/BF00900293

**Problems in the thermodynamic description of real crystals.** / Panin, V. E.; Psakh'e, S. G.; Landa, A. I.

Research output: Contribution to journal › Article

*Soviet Physics Journal*, vol. 25, no. 12, pp. 1148-1154. https://doi.org/10.1007/BF00900293

}

TY - JOUR

T1 - Problems in the thermodynamic description of real crystals

AU - Panin, V. E.

AU - Psakh'e, S. G.

AU - Landa, A. I.

PY - 1982/12

Y1 - 1982/12

N2 - This study has considered the two most important aspects of thermodynamic description of a real crystal. Until now, each of these has been analyzed in the literature only in isolation from the other. In the general case both factors must be considered within a unified approach. The calculation technique would proceed as follows: 1) The equilibrium atomic volume (Ω0) at fixed temperature is calculated within the framework of thermodynamic perturbation theory; 2) for known (Ω0) and atomic oscillation frequency values, which "correct" the pair interaction potential by means of the Debye-Waller factor, the molecular dynamics method is used to calculate the real crystal structure and frequency distribution; 3) substitution of these data in thermodynamic perturbation theory equations completes the iterative procedure of thermodynamic Gibbs potential calculation with consideration of the real crystal structure. Use of the proposed approach will permit a study of the structure and state of real crystal under arbitrary external conditions.

AB - This study has considered the two most important aspects of thermodynamic description of a real crystal. Until now, each of these has been analyzed in the literature only in isolation from the other. In the general case both factors must be considered within a unified approach. The calculation technique would proceed as follows: 1) The equilibrium atomic volume (Ω0) at fixed temperature is calculated within the framework of thermodynamic perturbation theory; 2) for known (Ω0) and atomic oscillation frequency values, which "correct" the pair interaction potential by means of the Debye-Waller factor, the molecular dynamics method is used to calculate the real crystal structure and frequency distribution; 3) substitution of these data in thermodynamic perturbation theory equations completes the iterative procedure of thermodynamic Gibbs potential calculation with consideration of the real crystal structure. Use of the proposed approach will permit a study of the structure and state of real crystal under arbitrary external conditions.

UR - http://www.scopus.com/inward/record.url?scp=0020391161&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0020391161&partnerID=8YFLogxK

U2 - 10.1007/BF00900293

DO - 10.1007/BF00900293

M3 - Article

AN - SCOPUS:0020391161

VL - 25

SP - 1148

EP - 1154

JO - Russian Physics Journal

JF - Russian Physics Journal

SN - 1064-8887

IS - 12

ER -