Convergence of Interatomic Potential Derivatives and Higher-Order Force Constants.
نویسندگان
چکیده
منابع مشابه
Temperature-dependent effective third-order interatomic force constants from first principles
متن کامل
Instantaneous Higher Order Phase Derivatives
We present methods, based on the short time Fourier transform, which may be used to analyze the structure of multicomponent FM modulated signals instantaneously in time and frequency. The methods build on previously presented cross-spectral methods. In this paper, we introduce the concept of higher order short time Fourier transform phase derivatives, which may be used to estimate signal trajec...
متن کاملForce-based many-body interatomic potential for ZrC
A classical potential for ZrC is developed in the form of a modified second-moment approximation with emphasis on the strong directional dependence of the C–Zr interactions. The model has a minimal set of parameters, 4 for the pure metal and 6 for the cross interactions, which are fitted to the database of cohesive energies of B1–, B2–, and B3–ZrC, the heat of formation, and most importantly, t...
متن کاملJ ul 2 00 4 Dynamical Matrices and Interatomic - Force Constants from Wave - Commensurate Supercells Hadley
We apply standard, first-principles calculations to a complete treatment of lattice dynamics in the harmonic approximation. The algorithm makes use of the straightforward “frozenphonon” approach to the calculation of vibrational spectra and addresses some limitations of the method. Our prescription’s validity is independent of crystal structure. It treats polar crystals in a general way, and it...
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: Journal of Society of Materials Engineering for Resources of Japan
سال: 1995
ISSN: 1884-6610,0919-9853
DOI: 10.5188/jsmerj.8.2_72