Elastic Constants and Pressure-Induced Effects in MoS2
نویسندگان
چکیده
منابع مشابه
Elastic Constants and Pressure-Induced Effects in MoS2
We use hybrid density functional theory, including van der Waals interactions, to study the elastic properties of bulk molybdenum disulfide (MoS2). We determine a complete, consistent set of accurate values for elastic constants, overcoming the inconsistencies in the reported values in the literature. We also elucidate the changes in materials properties that occur when hydrostatic pressure is ...
متن کاملPressure Derivatives of Elastic Constants of Single
present success was attained by making various technical developments, such as a liquid-solid hybrid system and indium bond between sample and buffer-rod. Analytical procedures were also developed both in required corrections for apparent travel times, and in formulation of pressure effect on elasticity. A distinct shear softening was found in MgAl2O4, and was predicted to occur in MgO beyond 3...
متن کاملHydrostatic compression and high-pressure elastic constants of coesite silica
Using density-functional theory, we computed all the independent elastic constants of coesite, a high-pressure polymorph of silica, as functions of pressure up to 15 GPa. The results are in good agreement with experimental measurements under ambient conditions. Also, the predicted pressure-dependent elastic properties are consistent with x-ray data in the literature concerning lattice strains a...
متن کاملApparent elastic constants of cubic crystals and their pressure derivatives
Expressions for the pressure-dependent apparent elastic constants of cubic crystals are derived in terms of their original secondand third-order elastic constants. New expressions are obtained for the apparent compliances and their pressure derivatives. Results are shown to be in agreement with those based on the apparent elastic moduli. ( 1998 Elsevier Science Ltd. All rights reserved.
متن کاملGeometric approach to the pressure tensor and the elastic constants.
Expressions are obtained for the pressure tensor in the canonical and the microcanonical ensemble for both isolated and periodic systems, using the same geometric approach to thermodynamic derivatives as has been used previously to define the configurational temperature. The inherent freedom of the method leads to a straightforward proof of the equivalence of atomic and molecular pressures, for...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2014
ISSN: 1932-7447,1932-7455
DOI: 10.1021/jp503683h