Thermodynamics of glasses:: A first principles computation

被引:281
作者
Mézard, M
Parisi, G
机构
[1] Univ Rome La Sapienza, Dipartimento Fis, I-00185 Rome, Italy
[2] Univ Rome La Sapienza, Sez INFN, I-00185 Rome, Italy
[3] Ecole Normale Super, Phys Theor Lab, F-75231 Paris, France
关键词
D O I
10.1103/PhysRevLett.82.747
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We propose a first principles computation of the equilibrium thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each molecule being built of m atoms, and having a gyration radius (related to the cage size) which vanishes at zero temperature. We use a small cage expansion, valid at low temperatures, which allows us to compute the cage size, the specific heat (which follows the Dulong and Petit law), and the configurational entropy.
引用
收藏
页码:747 / 750
页数:4
相关论文
共 50 条
  • [21] Computation of Mossbauer isomer shifts from first principles
    Zwanziger, J. W.
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (19)
  • [22] Thermodynamics Modeling for Actinide Monocarbides and Mononitrides from First Principles
    Soderlind, Per
    Moore, Emily E.
    Wu, Christine J.
    APPLIED SCIENCES-BASEL, 2022, 12 (02):
  • [23] Thermodynamics of spinel LixTiO2 from first principles
    Wagemaker, M
    Van Der Ven, A
    Morgan, D
    Ceder, G
    Mulder, FM
    Kearley, GJ
    CHEMICAL PHYSICS, 2005, 317 (2-3) : 130 - 136
  • [24] Incorporating first-principles energetics in computational thermodynamics approaches
    Wolverton, C
    Yan, XY
    Vijayaraghavan, R
    Ozolins, V
    ACTA MATERIALIA, 2002, 50 (09) : 2187 - 2197
  • [25] First principles study of tantalum thermodynamics by the statistical moment method
    Hung, Vu Van
    Lee, Jaichan
    Masuda-Jindo, K.
    Kim, Leejun
    COMPUTATIONAL MATERIALS SCIENCE, 2006, 37 (04) : 565 - 571
  • [26] Hydrogen in aluminum: First-principles calculations of structure and thermodynamics
    Wolverton, C
    Ozolins, V
    Asta, M
    PHYSICAL REVIEW B, 2004, 69 (14): : 144109 - 1
  • [27] First-Principles Thermodynamics of Graphene Growth on Cu Surfaces
    Zhang, Wenhua
    Wu, Ping
    Li, Zhenyu
    Yang, Jinlong
    JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (36) : 17782 - 17787
  • [28] Thermal conductivity of glasses: first-principles theory and applications
    Simoncelli, Michele
    Mauri, Francesco
    Marzari, Nicola
    NPJ COMPUTATIONAL MATERIALS, 2023, 9 (01)
  • [29] Thermal conductivity of glasses: first-principles theory and applications
    Michele Simoncelli
    Francesco Mauri
    Nicola Marzari
    npj Computational Materials, 9
  • [30] The principles of thermodynamics
    Leaf, B
    JOURNAL OF CHEMICAL PHYSICS, 1944, 12 (03) : 89 - 98