TY - JOUR
T1 - Anisotropic thermal expansion in molecular solids: Theory and experiment on LiBH 4
AU - Majzoub, Eric
N1 - We propose a reliable and efficient computational method for predicting elastic and thermal expansion properties in crystals, particularly complex anisotropic molecular solids, and we apply it to the room-temperature orthorhombic $Pnma$ phase of ${\mathrm{LiBH}}_{4}$. Using density-functional theory, we find thermal expansion coefficients at finite temperature, and we confirm them by temperature-dependent, in situ x-ray diffraction measurements.
PY - 2014
Y1 - 2014
N2 - We propose a reliable and efficient computational method for predicting elastic and thermal expansion properties in crystals, particularly complex anisotropic molecular solids, and we apply it to the room-temperature orthorhombic Pnma phase of LiBH 4 . Using density-functional theory, we find thermal expansion coefficients at finite temperature, and we confirm them by temperature-dependent, in situ x-ray diffraction measurements. We also consider the effects of volume and pressure, as well as energy barriers for BH 4− rotations and collective motions. Our combined study validates the theory and provides a better understanding of the structural behavior of LiBH 4 .
AB - We propose a reliable and efficient computational method for predicting elastic and thermal expansion properties in crystals, particularly complex anisotropic molecular solids, and we apply it to the room-temperature orthorhombic Pnma phase of LiBH 4 . Using density-functional theory, we find thermal expansion coefficients at finite temperature, and we confirm them by temperature-dependent, in situ x-ray diffraction measurements. We also consider the effects of volume and pressure, as well as energy barriers for BH 4− rotations and collective motions. Our combined study validates the theory and provides a better understanding of the structural behavior of LiBH 4 .
KW - anisotropi thermal expansion
UR - https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.134308
U2 - 10.1103/PHYSREVB.89.134308
DO - 10.1103/PHYSREVB.89.134308
M3 - Article
JO - Physical Review B
JF - Physical Review B
ER -