Ab initio and finite-temperature molecular dynamics studies of lattice resistance in tantalum
نویسندگان
چکیده
D.E. Segall, Alejandro Strachan, Sohrab Ismail-Beigi, William A. Goddard III, and T.A. Arias Department of Physics, Massachusetts Institute of Technology, Cambridge MA 02139 2 Materials and Process Simulation Center, Beckman Institute (139-74) California Institute of Technology, Pasadena, CA 91125 Department of Physics, University of California at Berkeley, Berkeley, CA 94720 Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, NY 14853
منابع مشابه
First principles force field for metallic tantalum
We develop a many-body force field (FF) for tantalum based on extensive ab initio quantum mechanical (QM) calculations and illustrate its application with molecular dynamics (MD). As input data to the FF we use ab initio methods (LAPW-GGA) to calculate: (i) the zero temperature equation of state (EOS) of Ta for bcc, fcc, and hcp crystal structures for pressures up to ∼500 GPa, and (ii) elastic ...
متن کاملAb-initio melting curve and principal Hugoniot of tantalum
We report first principles calculations of the melting curve and principal Hugoniot (P − V curve) of body centered cubic (bcc) tantalum in the pressure range 0-300 GPa. A description of lattice dynamics and thermal properties of bcc Ta using finite temperature density functional theory (DFT) is presented. The approach works within the projector augmented wave (PAW) implementation of DFT and exp...
متن کاملMultiscale modeling of femtosecond laser irradiation on copper film with electron thermal conductivity from ab initio calculation
By combining ab initio quantum mechanics calculation and Drude model, electron temperature and lattice temperature dependent electron thermal conductivity is calculated and implemented into a multiscale model of laser material interaction, which couples the classical molecular dynamics and two-temperature model. The results indicated that the electron thermal conductivity obtained from ab initi...
متن کاملFinite-temperature behavior of small silicon and tin clusters: An ab initio molecular dynamics study
The finite-temperature behavior of small silicon and tin clusters Si10, Si15, Si20, Sn10, and Sn20 is studied using isokinetic Born-Oppenheimer molecular dynamics. We find that the low-lying structures for all the clusters are built upon a highly stable tricapped trigonal prism unit which is seen to play a crucial role in the finite-temperature behavior. The thermodynamics of small tin clusters...
متن کاملA Multiscale Approach for Modeling Crystalline Solids
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the direct atomistic determination of fundamental material properties. These properties are computed using a many body Force Field derived from ab initio quantum-mec...
متن کامل