-
1
-
-
0012486608
-
-
EREMETS M. I., HEMLEY R. J., MAO H. and GREGORYANZ E., Nature, 411 (2001) 173.
-
(2001)
Nature
, vol.411
, pp. 173
-
-
Eremets, M.I.1
Hemley, R.J.2
Mao, H.3
Gregoryanz, E.4
-
2
-
-
0035424709
-
-
GREGORYANZ E., GONCHAROV A. F., HEMLEY R. J. and MAO H., Phys. Rev. B, 64 (2001) 052103.
-
(2001)
Phys. Rev. B
, vol.64
, pp. 052103
-
-
Gregoryanz, E.1
Goncharov, A.F.2
Hemley, R.J.3
Mao, H.4
-
3
-
-
0034249067
-
-
GONCHAROV A. F., GREGORYANZ E. A., MAO H. K., LIU Z. and HEMLEY R. J., Phys. Rev. Lett., 85 (2000) 1262.
-
(2000)
Phys. Rev. Lett.
, vol.85
, pp. 1262
-
-
Goncharov, A.F.1
Gregoryanz, E.A.2
Mao, H.K.3
Liu, Z.4
Hemley, R.J.5
-
15
-
-
4243299738
-
-
BRENNER D. W., Phys. Rev. B, 42 (1990) 9458; 46 (1992) 1948.
-
(1992)
Phys. Rev. B
, vol.46
, pp. 1948
-
-
-
16
-
-
0037101190
-
-
ALBE K., NORDLUND K., NORD J. and KURONEN A., Phys. Rev. B, 66 (2002) 035205.
-
(2002)
Phys. Rev. B
, vol.66
, pp. 035205
-
-
Albe, K.1
Nordlund, K.2
Nord, J.3
Kuronen, A.4
-
17
-
-
0042287964
-
-
NORD J., ALBE K., ERHART P. and NORDLUND K., J. Phys. Condens. Matter, 15 (2003) 5649.
-
(2003)
J. Phys. Condens. Matter
, vol.15
, pp. 5649
-
-
Nord, J.1
Albe, K.2
Erhart, P.3
Nordlund, K.4
-
21
-
-
33750587438
-
-
BERENDSEN H. J. C., POSTMA J. P. M., VAN GUNSTEREN W. F., DINOLA A. and HAAK J. R., J. Chem. Phys., 81 (1984) 3684.
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 3684
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
22
-
-
0001538909
-
-
We also repeated all main stages of the phase transition simulations using Nose-Hoover temperature control (HOOVER W. G., Phys. Rev. A, 31 (1985) 1695) and Parrinnello-Rahman pressure control for orthogonal cells (PARRINELLO M. and RAHMAN A., Phys. Rev. Lett., 45 (1980) 1196) and consistently obtained the same qualitative and quantitative results as with the Berendsen method. We also monitored that the non-diagonal terms in the stress tensor fluctuated around zero, indicating that the system would not tend to be driven to a non-orthogonal crystal phase which our orthogonal control would have prevented.
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695
-
-
Hoover, W.G.1
-
23
-
-
26144434487
-
-
We also repeated all main stages of the phase transition simulations using Nose-Hoover temperature control (HOOVER W. G., Phys. Rev. A, 31 (1985) 1695) and Parrinnello-Rahman pressure control for orthogonal cells (PARRINELLO M. and RAHMAN A., Phys. Rev. Lett., 45 (1980) 1196) and consistently obtained the same qualitative and quantitative results as with the Berendsen method. We also monitored that the non-diagonal terms in the stress tensor fluctuated around zero, indicating that the system would not tend to be driven to a non-orthogonal crystal phase which our orthogonal control would have prevented.
-
(1980)
Phys. Rev. Lett.
, vol.45
, pp. 1196
-
-
Parrinello, M.1
Rahman, A.2
-
26
-
-
0842294330
-
-
note
-
We can provide the atomic structures found in this work as a starting point for DFT calculations. The data is available by e-mail request from kai.nordlund@helsinki.fi.
-
-
-
-
29
-
-
0004262104
-
-
San Diego: Accelrys Inc.
-
Accelrys Inc., CASTEP Users Guide. San Diego: Accelrys Inc., 2001.
-
(2001)
CASTEP Users Guide
-
-
-
32
-
-
0000725456
-
-
ZORODDU A., BERNARDINI F., RUGGERONE P. and FIORENTINI V., Phys. Rev. B, 64 (2001) 045208.
-
(2001)
Phys. Rev. B
, vol.64
, pp. 045208
-
-
Zoroddu, A.1
Bernardini, F.2
Ruggerone, P.3
Fiorentini, V.4
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