Table 1 Order-disorder solid-solid phase transition in MAPI characterized by NpT–MD simulations.

From: Prediction and understanding of barocaloric effects in orientationally disordered materials from molecular dynamics simulations

p

Tt

dTt/dp

ΔVt/Z

ΔVt/V

ΔSt

(GPa)

(K)

(K GPa−1)

(Å3)

(%)

(J K−1 kg−1)

0.0

240

63.7

1.86

0.8

28.4

0.1

245

63.7

1.66

0.7

25.4

0.2

250

63.7

1.37

0.6

19.2

0.3

260

63.7

1.04

0.3

15.9

0.4

265

63.7

0.90

0.4

13.8

0.5

270

63.7

0.94

0.4

14.3

  1. Results were obtained with the MAPI force field developed by Mattoni and co-workers34,35,36. The phase-transition entropy changes, ΔSt, were estimated with the Clausius–Clapeyron relation. The numerical uncertainties of the reported pressures and transition temperatures amount to 0.05 GPa and 5 K, respectively.
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