Thermodynamics of solid solutions via lattice dynamics and hybrid Monte Carlo simulations

被引：2
作者：
Fracchia, RM
Purton, JA
Allan, NL
Barron, THK
Barrera, GD
Blundy, JD
机构：
[1] Univ Bristol, Sch Chem, Bristol BS8 1TS, Avon, England
[2] Univ Bristol, Dept Geol, CETSEI, Bristol BS8 1RJ, Avon, England
[3] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis, RA-1428 Buenos Aires, DF, Argentina
来源：
RADIATION EFFECTS AND DEFECTS IN SOLIDS | 1999年 / 151卷 / 1-4期
关键词：
simulation; solid solutions; thermodynamics of mixing; relaxation; lattice dynamics; Monte Carlo;
D O I：
10.1080/10420159908245955
中图分类号：
TL [原子能技术]; O571 [原子核物理学];
学科分类号：
0827 ; 082701 ;
摘要：
Two novel methods recently proposed by us for the calculation of the thermodynamic properties of solid solutions are compared. Results are presented for the mixing of MnO/MgO and CaO/MgO. It is crucial to sample many different configurations and allow explicitly for the effects of ionic relaxation. Our methods are readily generalised to high temperatures and high pressures.
引用
收藏
页码：197 / 202
页数：6
相关论文
共 50 条
  • [21] Experimental, Monte Carlo and molecular dynamics simulations to investigate corrosion inhibition of mild steel in hydrochloric acid solutions
    Khaled, K. F.
    El-Maghraby, A.
    ARABIAN JOURNAL OF CHEMISTRY, 2014, 7 (03) : 319 - 326
  • [22] Multi-million atom Monte Carlo simulation of oxide materials and solid solutions
    Purton, John A.
    Allan, Neil L.
    COMPUTATIONAL MATERIALS SCIENCE, 2015, 103 : 244 - 249
  • [23] Computer simulation of electrodeposition: hybrid of molecular dynamics and Monte Carlo
    Kaneko, Y
    Mikami, T
    Hiwatari, Y
    Ohara, K
    MOLECULAR SIMULATION, 2005, 31 (6-7) : 429 - 433
  • [24] Equilibrium structure of electrolyte calculated using equilibrium Monte Carlo, molecular dynamics and Boltzmann transport Monte Carlo simulations
    van der Straaten, TA
    Kathawala, G
    Kuang, Z
    Boda, D
    Chen, DP
    Ravaioli, U
    Eisenberg, RS
    Henderson, D
    NANOTECH 2003, VOL 3, 2003, : 447 - 451
  • [25] Thermodynamic perturbation coefficients for confined alkanes via Monte Carlo simulations
    Amancio, Rodolfo Jose
    Franco, Luis Fernando Mercier
    FLUID PHASE EQUILIBRIA, 2025, 593
  • [26] LATTICE DYNAMICS CALCULATIONS FOR Mg1-xZxO SOLID SOLUTIONS
    Tipaldi, C. F.
    Gabrusenoks, J.
    LATVIAN JOURNAL OF PHYSICS AND TECHNICAL SCIENCES, 2022, 59 (02) : 3 - 11
  • [27] A lattice Monte Carlo model for solid particle erosion: An application to brittle fracture
    Mora, Alejandro
    Alabi, Abayomi
    Schmauder, Siegfried
    WEAR, 2019, 418 : 52 - 60
  • [28] Quantum Monte Carlo simulations of the t-Jz model with stripes on the square lattice
    Riera, J
    PHYSICA B-CONDENSED MATTER, 2002, 312 : 569 - 570
  • [29] The importance of introducing a waiting time for Lattice Monte Carlo simulations of a polymer translocation process
    de Haan, Hendrick W.
    Gauthier, Michel G.
    Chubynsky, Mykyta V.
    Slater, Gary W.
    COMPUTER PHYSICS COMMUNICATIONS, 2011, 182 (01) : 29 - 32
  • [30] Scalable Hybrid Deterministic/Monte Carlo Neutronics Simulations in Two Space Dimensions
    Willert, Jeffrey
    Kelley, C. T.
    Knoll, D. A.
    Park, H.
    2013 12TH INTERNATIONAL SYMPOSIUM ON DISTRIBUTED COMPUTING AND APPLICATIONS TO BUSINESS, ENGINEERING & SCIENCE (DCABES), 2013, : 7 - 10
12345