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Journal of Applied Physics

Volumn 52, Issue 12, 1981, Pages 7182-7190

Polymorphic transitions in single crystals: A new molecular dynamics method

(2) Parrinello, M a Rahman, A b

a UNIVERSITY OF TRIESTE (Italy)

b ARGONNE NATIONAL LABORATORY (United States)

Author keywords

[No Author keywords available]

Indexed keywords

NICKEL AND ALLOYS;

PHASE TRANSITIONS;

CRYSTALS;

EID: 0019707626 PISSN: 00218979 EISSN: None Source Type: Journal
DOI: 10.1063/1.328693 Document Type: Article

Times cited : (13199)

References (14)

1
- 0039773841
- (1976) Phys. Rev. B , vol.14 , pp. 1758
- Cowley, E.R.¹ Jacucci, G.² Klein, M.L.³ McDonald, I.R.⁴

2
- 26144434487
- (1980) Phys. Rev. Lett , vol.45 , pp. 1196
- Parrinello, M.¹ Rahman, A.²

3
- 0015669832
- (1973) J. Appl. Phys , vol.44 , pp. 3825
- Milstein, F.¹

4
- 0015667727
- (1973) J. Appl. Phys , vol.44 , pp. 3833
- Milstein, F.¹

5
- 0000234140
- (1980) Phys. Rev. Lett , vol.44 , pp. 277
- Milstein, F.¹ Farber, B.²

6
- 0003644127
- (Academic, London)
- (1976) Theory of Simple Liquids
- Hansen, J.P.¹ McDonald, I.R.²

7
- 36749107785
- (1980) J. Chem. Phys , vol.72 , pp. 2384
- Andersen, H.C.¹

8
- 35949019450
- (1980) Phys. Rev. A , vol.22 , pp. 1690
- Hoover, W.G.¹ Evans, D.J.² Hickman, R.B.³ Ladd, A.J.⁴ Ashurst, W.T.⁵ Moran, B.⁶

9
- 0004097995
- (Pergamon, Oxford)
- (1959) Theory of Elasticity
- Landau, L.D.¹ Lifshitz, E.M.²

10
- 84951053041
- Note that in the definition of S through Eq. (2.20) we have adopted a certain sign convention: [formula omitted] corresponds to a system under hydrostatic pressure

11
- 0343888009
- in NATO Advanced Study Institute Series:, edited by J. W. Halley. (Plenum, New York)
- (1978) Correlation Functions and Quasiparticle Interactions in Condensed Matter
- Rahman, A.¹

12
- 84951067082
- This procedure, used systematically in Ref. 2, is extremely useful for the purpose of resolving peaks in [formula omitted] which otherwise would merge in neighboring peaks especially if the corresponding coordination numbers are very different. For example, in an hep structure the third and the fouth shells are very close to each other with a population, respectively, of 2 and 18 neighbors.

13
- 84950981079
- In an MD calculation the "" of a system is manifested by a monotonic change in the [formula omitted] and in an obvious disruption of the shell-like structure of [formula omitted] A monotonic drop in the value of the density is simply a consequence of the behavior of the [formula omitted]
- failure

14
- 0003406742
- (Wiley, New York)
- (1968) Introduction to Solid State Physics
- Kittel, C.¹

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