Optimum designs of additional elements from first-principles simulations
نویسندگان
چکیده
منابع مشابه
First principles simulations
In this paper we outline the major features of the "ab-initio" simulation scheme of Car and Parrinello, focusing on the physical ideas and computational details at the basis of its efficiency and success. We briefly review the main applications of the method. We discuss the limitations of the standard scheme, as welt as recent developments proposed in order to extend the reach of the method. Mo...
متن کاملThe melting curve of MgO from first principles simulations
First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 ≤ p ≤ 135 GPa. The calculated LDA zero pressure melting temperature is T m = 3110 ± 50 K, in goo...
متن کاملProperties of amorphous GaN from first-principles simulations
Amorphous GaN (a-GaN) models are obtained from first-principles simulations. We compare four a-GaN models generated by “melt-and-quench” and the computer alchemy method. We find that most atoms tend to be fourfold, and a chemically ordered continuous random network is the ideal structure for a-GaN albeit with some coordination defects. Where the electronic structure is concerned, the gap is pre...
متن کاملMelting curve of MgO from first-principles simulations.
First-principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalized gradient corrections (GGA), have been used to simulate solid and liquid MgO in direct coexistence in the range of pressure 0 < or = p < or = 135 GPa. The calculated LDA zero pressure melting temperature is T(LDA)m = 3110 +/- 50 K, in good agreement with the expe...
متن کاملComparison of Jupiter Interior Models Derived from First-Principles Simulations
Recently two groups used first-principles computer simulations to model Jupiter’s interior. While both studies relied on the same simulation technique, density functional molecular dynamics, the groups derived very different conclusions. In particular estimates for the size of Jupiter’s core and the metallicity of its hydrogen-helium mantle differed substantially. In this paper, we discuss the ...
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 Japan Institute of Light Metals
سال: 2004
ISSN: 0451-5994,1880-8018
DOI: 10.2464/jilm.54.82