Anharmonic force constants extracted from first-principles molecular dynamics: Applications to heat transfer simulations

Journal of Physics Condensed Matter

Volumn 26, Issue 22, 2014, Pages

  Tadano, T ^a   Gohda, Y ^a,b   Tsuneyuki, S ^a  

^a UNIVERSITY OF TOKYO   (Japan)

^b TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

anharmonic force constant; Boltzmann transport equation; first principles calculation; lattice thermal conductivity; non equilibrium molecular dynamics

Indexed keywords

CALCULATIONS; CRYSTAL LATTICES; MOLECULAR DYNAMICS; PERIODIC STRUCTURES; SILICON;

ANHARMONIC FORCES; BOLTZMANN TRANSPORT EQUATION; FIRST-PRINCIPLES CALCULATION; LATTICE THERMAL CONDUCTIVITY; NON EQUILIBRIUM MOLECULAR DYNAMIC (NEMD);

THERMAL CONDUCTIVITY;

MAGNESIUM SILICATE; MAGNESIUM TRISILICATE;

CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; ENERGY TRANSFER; HEAT; MECHANICAL STRESS; MOLECULAR DYNAMICS; THERMAL CONDUCTIVITY; THERMODYNAMICS;

COMPUTER SIMULATION; ENERGY TRANSFER; HOT TEMPERATURE; MAGNESIUM SILICATES; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; STRESS, MECHANICAL; THERMAL CONDUCTIVITY; THERMODYNAMICS;

EID: 84900820550     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/26/22/225402     Document Type: Article

References (53)

1. Slack G A 1995 New materials and performance limits for thermoelectric cooling CRC Handbook of Thermoelectrics ed D M Rowe (Boca Raton, FL: CRC) pp 407-40
2. Hicks L D and Dresselhaus M S 1993 Phys. Rev. B 47 16631-4
3. Hicks L D and Dresselhaus M S 1993 Phys. Rev. B 47 12727-31
4. Venkatasubramanian R, Siivola E, Colpitts T and O'Quinn B 2001 Nature 413 597-602
5. Boukai A I, Bunimovich Y, Tahir-Kheli J, Yu J K, Goddard W A and Heath J R 2008 Nature 451 168-71
6. Hochbaum A I, Chen R, Delgado R D, Liang W, Garnett E C, Najarian M, Majumdar A and Yang P 2008 Nature 451 163-7
7. Broido D A, Ward A and Mingo N 2005 Phys. Rev. B 72 014308
8. Dong J, Sankey O F and Myles C W 2001 Phys. Rev. Lett. 86 2361-4
9. Donadio D and Galli G 2009 Phys. Rev. Lett. 102 195901
10. He Y and Galli G 2012 Phys. Rev. Lett. 108 215901
11. Schelling P K, Phillpot S R and Keblinski P 2002 Phys. Rev. B 65 144306
12. Broido D A, Malorny M, Birner G, Mingo N and Stewart D A 2007 Appl. Phys. Lett. 91 231922
13. Shiga T, Shiomi J, Ma J, Delaire O, Radzynski T, Lusakowski A, Esfarjani K and Chen G 2012 Phys. Rev. B 85 155203
14. Shiomi J, Esfarjani K and Chen G 2011 Phys. Rev. B 84 104302
15. Stackhouse S, Stixrude L and Karki B B 2010 Phys. Rev. Lett. 104 208501
16. Huang B L and Kaviany M 2008 Phys. Rev. B 77 125209
17. Lee Y and Hwang G S 2012 Phys. Rev. B 85 125204
18. Esfarjani K and Stokes H T 2008 Phys. Rev. B 77 144112
19. Esfarjani K and Stokes H T 2012 Phys. Rev. B 86 019904
20. Sellan D P, Landry E S, Turney J E, McGaughey A J H and Amon C H 2010 Phys. Rev. B 81 214305
21. Gonze X 1997 Phys. Rev. B 55 10337-54
22. Baroni S, de Gironcoli S, Dal Corso A and Giannozzi P 2001 Rev. Mod. Phys. 73 515-62
23. Parlinski K, Li Z Q and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063-6
24. Giannozzi P et al 2009 J. Phys.: Condens. Matter 21 395502
25. Ceperley D M and Alder B J 1980 Phys. Rev. Lett. 45 566-9
26. Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048-79
27. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188-92
28. Berendsen H J C, Postma J P M, van Gunsteren W F, DiNola A and Haak J R 1984 J. Chem. Phys. 81 3684-90
29. Nilsson G and Nelin G 1972 Phys. Rev. B 6 3777-86
30. Kulda J, Strauch D, Pavone P and Ishii Y 1994 Phys. Rev. B 50 13347-54
31. Aouissi M, Hamdi I, Meskini N and Qteish A 2006 Phys. Rev. B 74 054302
32. Stillinger F H and Weber T A 1985 Phys. Rev. B 31 5262-71
33. Dekura H, Tsuchiya T and Tsuchiya J 2013 Phys. Rev. Lett. 110 025904
34. Turney J E, Landry E S, McGaughey A J H and Amon C H 2009 Phys. Rev. B 79 064301
35. He Y, Savic I, Donadio D and Galli G 2012 Phys. Chem. Chem. Phys. 14 16209-22
36. Tersoff J 1988 Phys. Rev. B 38 9902-5
37. Glassbrenner C J and Slack G A 1964 Phys. Rev. 134 A1058-69
38. Kremer R, Graf K, Cardona M, Devyatykh G, Gusev A, Gibin A, Inyushkin A, Taldenkov A and Pohl H J 2004 Solid State Commun. 131 499-503
39. Esfarjani K, Chen G and Stokes H T 2011 Phys. Rev. B 84 085204
40. Blöchl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 49 16223-33
41. Lindsay L, Broido D A and Reinecke T L 2013 Phys. Rev. B 87 165201
42. Okada Y and Tokumaru Y 1984 J. Appl. Phys. 56 314-20
43. Ikeshoji T and Hafskjold B 1994 Mol. Phys. 81 251-61
44. Müller-Plathe F 1997 J. Chem. Phys. 106 6082-5
45. Nosé S 1984 J. Chem. Phys. 81 511-19
46. Zhou X W, Aubry S, Jones R E, Greenstein A and Schelling P K 2009 Phys. Rev. B 79 115201
47. Shiomi J and Maruyama S 2008 Japan. J. Appl. Phys. 47 2005-9
48. Ziman J M 2001 Electrons and Phonons (New York: Oxford University Press)
49. Martin J J 1972 J. Phys. Chem. Solids 33 1139-48
50. Chaput L 2013 Phys. Rev. Lett. 110 265506
51. Li W, Lindsay L, Broido D A, Stewart D A and Mingo N 2012 Phys. Rev. B 86 174307
52. Suekuni K, Takasu Y, Hasegawa T, Ogita N, Udagawa M, Avila M A and Takabatake T 2010 Phys. Rev. B 81 205207
53. Maradudin A A and Fein A E 1962 Phys. Rev. 128 2589-608