Molecular/cluster statistical thermodynamics methods to simulate quasi-static deformations at finite temperature

International Journal of Solids and Structures

Volumn 45, Issue 13, 2008, Pages 3918-3933

  Wang, Haiying ^a   Hu, Ming ^a,b   Xia, Mengfen ^a,c   Ke, Fujiu ^a,d   Bai, Yilong ^a  

^a INSTITUTE OF MECHANICS   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

^c PEKING UNIVERSITY   (China)

^d BEIHANG UNIVERSITY   (China)

Author keywords

Finite temperature; Inter atomic potential; Multiscale; Quasi static; Statistical thermodynamics

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; NANOTECHNOLOGY; TEMPERATURE DISTRIBUTION;

ATOMIC INTERACTIONS; QUASI-STATIC DEFORMATIONS; UNIAXIAL COMPRESSION;

STATISTICAL MECHANICS;

EID: 42649133465     PISSN: 00207683     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ijsolstr.2007.12.023     Document Type: Article

References (27)

1. Born M., and Huang K. Dynamical Theory of Crystal Lattices (1954), Oxford Press, London
2. Broughton J.Q., Abraham F.F., Bernstein N., and Kaxiras E. Concurrent coupling of length scales: methodology and application. Physical Review B 60 (1999) 2391-2403
3. Dupuy L.M., Tadmor E.B., Miller R.E., and Phillips R. Finite-temperature quasicontinuum: molecular dynamics without all the atoms. Physical Review Letters (2005) 95
4. Ellis D.E., Mundim K.C., Fuks D., Dorfman S., and Berner A. Modeling of copper-carbon solid solutions. Materials Science in Semiconductor Processing 3 (2000) 123-127
5. Hu M. Statistical Quasicontinuum Method at Nano/Micro-meter Scales and its Applications (2006), Institute of Mechanics, Chinese Academy of Sciences, Beijing
6. Hu, M., Wang, H.Y., Bai, Y.L., Xia, M.F., Ke, F.J., 2005. Cluster statistical thermodynamics - to efficiently calculate quasi-static deformation at finite temperature based on molecular potential. In: IUTAM Symposium on Mechanical Behavior and Micro-Mechanics of Nanostructured Materials, Beijing, China, June 27-30, 2005, pp. 163-170.
7. Kelchner C.L., Plimpton S.J., and Hamilton J.C. Dislocation nucleation and defect structure during surface indentation. Physical Review B 58 (1998) 11085-11088
8. Kittle C. Introduction to Solid State Physics. eighth ed. (2005), John Wiley & Sons, New York
9. Kohlhoff S., Gumbsch P., and Fischmeister H.F. Crack-propagation in BCC crystals studied with a combined finite-element and atomistic model. Philosophical Magazine A - Physics of Condensed Matter Structure Defects and Mechanical Properties 64 (1991) 851-878
10. Leach A.R. Molecular Modeling Principles and Applications (1996), Addison Wesley Longman Limited, London
11. Li J., Van Vliet K.J., Zhu T., Yip S., and Suresh S. Atomistic mechanisms governing elastic limit and incipient plasticity in crystals. Nature 418 (2002) 307-310
12. Liang H.Y., Woo C.H., Huang H.C., Ngan A.H.W., and Yu T.X. Dislocation nucleation in the initial stage during nanoindentation. Philosophical Magazine 83 (2003) 3609-3622
13. McQuarrie D.A. Statistical Mechanics (1976), Harper & Row, New York
14. Najafabadi R., and Srolovitz D.J. Evaluation of the accuracy of the free-energy-minimization method. Physical Review B 52 (1995) 9229-9233
15. Oliver W.C., and Pharr G.M. An improved technique for determining hardness and elastic-modulus using load and displacement sensing indentation experiments. Journal of Materials Research 7 (1992) 1564-1583
16. Press W.H., Teukolsky S.A., Vetterling W.T., and Flannery B.P. Numerical Recipes in Fortran 77: The Art of Scientific Computing. second ed. (1992), Cambridge University Press, Cambridge
17. Rickman J.M., and LeSar R. Free-energy calculations in materials research. Annual Review of Materials Research 32 (2002) 195-217
18. Rudd R.E., and Broughton J.Q. Coarse-grained molecular dynamics and the atomic limit of finite elements. Physical Review B 58 (1998) R5893-R5896
19. Shenoy V.B., Miller R., Tadmor E.B., Phillips R., and Ortiz M. Quasicontinuum models of interfacial structure and deformation. Physical Review Letters 80 (1998) 742-745
20. Shenoy V.B., Miller R., Tadmor E.B., Rodney D., Philips R., and Ortis M. An adaptive finite element approach to atomic-scale mechanics - the quasicontinuum method. Journal of the Mechanics and Physics of Solids 47 (1999) 611-642
21. Shilkrot L.E., Miller R.E., and Curtin W.A. Coupled atomistic and discrete dislocation plasticity. Physical Review Letters (2002) 89
22. Tan H.L., and Yang W. Atomistic/continuum simulation of interfacial fracture. Acta Mechanica Sinica 10 (1994) 151-161
23. Tsien X.S. Physical Mechanics (1962), Science Press, Beijing
24. Wagner G.J., and Liu W.K. Coupling of atomistic and continuum simulations using a bridging scale decomposition. Journal of Computational Physics 190 (2003) 249-274
25. Wang H.Y., Bai Y.L., Liu S., Wu J.L., and Wong C.P. Combined effects of silica filler and its interface in epoxy resin. Acta Materialia 50 (2002) 4369-4377
26. Wang, H.Y., Hu, M., Xia, M.F., Ke, F.J., Bai, Y.L., 2005. Molecular statistical thermodynamics (MST): a fast converging molecular simulation for quasi-static deformation at finite temperature. In: The 2nd International Conference on Scientific Computing and Partial Differential Equations & The First East Asia SIAM Symposium, Hong Kong.
27. Zhao L., Najafabadi R., and Srolovitz D.J. Finite-temperature vacancy formation thermodynamics - local harmonic and quasi-harmonic studies. Modelling and Simulation in Materials Science and Engineering 1 (1993) 539-551