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Register a new userTemperature-dependent pressure-induced softening in Zn(CN)$_{2}$
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We investigate the temperature dependence of the pressure-induced softening in the negative thermal expansion material Zn(CN)$_2$ using neutron powder diffraction and molecular dynamics simulations. Both the simulation and experiment show that the pressure-induced softening only occurs above a minimum temperature and also weakens at high temperatures.
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Using dc and ac magnetometry, the pressure dependence of the magnetization of the three-dimensional antiferromagnetic coordination polymer Mn(N(CN)$_{2}$)$_{2}$ was studied up to 12 kbar and down to 8K. The magnetic transition temperature, $T_c$, increases dramatically with applied pressure $(P)$, where a change from $T_c(P=text{ambient}) = 16.0$ K to $T_c(P=12.1$~kbar$) = 23.5$ K was observed. In addition, a marked difference in the magnetic behavior is observed above and below 7.1 kbar. Specifically, for $P<7.1$ kbar, the differences between the field-cooled and zero-field-cooled (fc-zfc) magnetizations, the coercive field, and the remanent magnetization decrease with increasing pressure. However, for $P>7.1$ kbar, the behavior is inverted. Additionally, for $P>8.6$ kbar, minor hysteresis loops are observed. All of these effects are evidence of the increase of the superexchange interaction and the appearance of an enhanced exchange anisotropy with applied pressure.
The results reported by Wei et al. [Phys. Rev. Lett. 124, 255502 (2020)] can be confronted with predictive, quantitative theories of negative thermal expansion (NTE) and pressure-induced softening, allowing to corroborate, or invalidate certain approaches. Motivated to corroborate the quantitative predictions of the recent Coulomb Floppy Network (CFN) microscopic theory of vibrational and thermomechanical properties of empty perovskite crystals [Tkachenko and Zaliznyak, arXiv:1908.11643 (2019)], we compared theory prediction for the mean-squared transverse displacement of the F atoms, U$_{perp}$, with that reported in Fig. 5 of Wei et al. and observed a marked discrepancy (an order-of-magnitude larger than the error bar). We then compared these results with the previously published Xray diffraction data of Greve, et al. [JACS 132, 15496 (2010)] and the neutron diffraction data of Wendt, et al. [Science Advances 5 (2019), 10.1126/sciadv.aay2748]. We found the latter two data sets to be in a good agreement with each other, as well as with the prediction of CFN theory. We thus conclude that U$_{perp}$ values reported in Fig. 5 of Wei et al. are substantially incorrect. The purpose of this Comment is twofold: (i) to caution the researchers against using the U$_{perp}$ data of Wei et al. for quantitative comparisons with theory, and (ii) to encourage Wei et al. to reconsider their analysis and obtain a reliable U$_{perp}$ data by better accounting for the beam transmission and attenuation effects.
Zn(CN)2 and Ni(CN)2 are known for exhibiting anomalous thermal expansion over a wide temperature range. The volume thermal expansion coefficient for the cubic, three dimensionally connected material, Zn(CN)2, is negative ({alpha}V = -51 x 10-6 K-1) while for Ni(CN)2, a tetragonal material, the thermal expansion coefficient is negative in the two dimensionally connected sheets ({alpha}a=-7 x 10-6 K-1), but the overall thermal expansion coefficient is positive ({alpha}V=48 x 10-6 K-1). We have measured the temperature dependence of phonon spectra in these compounds and analyzed them using ab-initio calculations. The spectra of the two compounds show large differences that cannot be explained by simple mass renormalization of the modes involving Zn (65.38 amu) and Ni (58.69 amu) atoms. This reflects the fact that the structure and bonding are quite different in the two compounds. The calculated pressure dependence of the phonon modes and of the thermal expansion coefficient, {alpha}V, are used to understand the anomalous behavior in these compounds. Our ab-initio calculations indicate that it is the low-energy rotational modes in Zn(CN)2, which are shifted to higher energies in Ni(CN)2, that are responsible for the large negative thermal expansion. The measured temperature dependence of the phonon spectra has been used to estimate the total anharmonicity of both compounds. For Zn(CN)2, the temperature- dependent measurements (total anharmonicity), along with our previously reported pressure dependence of the phonon spectra (quasiharmonic), is used to separate the explicit temperature effect at constant volume (intrinsic anharmonicity).
Nuclear resonant inelastic x-ray scattering on quartz structured 57FePO4 as a function of pressure, up to 8 GPa reveals hardening of the low-energy phonons under applied pressures up to 1.5 GPa, followed by a large softening at 1.8 GPa upon approaching the phase transition pressure of ~2 GPa. The pressure-induced phase transitions in quartz-structured compounds have been predicted to be related to a soft phonon mode at the Brillouin-zone boundary (1/3, 1/3, 0) and to the break-down of the Born-stability criteria. Our results provide the first experimental evidence of this predicted phonon softening.
The classical motion of gliding dislocation lines in slip planes of crystalline solid helium leads to plastic deformation even at temperatures far below the Debye temperature and can affect elastic properties. In this work we argue that the gliding of dislocations and plasticity may be the origin of many observed elastic anomalies in solid He-4, which have been argued to be connected to supersolidity. We present a dislocation motion model that describes the stress-strain $tau$-$epsilon$ curves and work hardening rate $dtau/depsilon$ of a shear experiment performed at constant strain rate $dot{epsilon}$ in solid helium. The calculated $dtau/depsilon$ exhibits strong softening with increasing temperature due to the motion of dislocations, which mimics anomalous softening of the elastic shear modulus $mu$. In the same temperature region the motion of dislocations causes dissipation with a prominent peak.
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