Add to ORKGTransition state theory (TST) is the most widely used formalism for theoretical calculations of diffusion coeffcients of defects in solids. In this work, we test its validity for the case of vacancy diffusion in silicon. The diffusion coefficient directly obtained from molecular-dynamics simulations with a classical (Stillinger-Weber) potential is compared with TST predictions. Our results confirm the validity of TST for this system
The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics...
Atomistic simulation of a vacancy-assisted dopant diffusion in silicon needs details of the dopant-v...
Lattice vacancies in silicon play an important role in atomistic diffusion theories. They form mobil...
Transition state theory (TST) is the most widely used formalism for theoretical calculations of diff...
Transition state theory (TST) is the most widely used formalism for theoretical calculations of dius...
This thesis is organized as follows: • In chapter 2, our present understanding of the silicon vacan...
The complete set of the four macroscopic transport coefficients describing the coupled diffusion of ...
Molecular dynamics simulation of vacancy and self-interstitial atoms in silicon crystals was carried...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics...
The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics...
Atomistic simulation of a vacancy-assisted dopant diffusion in silicon needs details of the dopant-v...
Lattice vacancies in silicon play an important role in atomistic diffusion theories. They form mobil...
Transition state theory (TST) is the most widely used formalism for theoretical calculations of diff...
Transition state theory (TST) is the most widely used formalism for theoretical calculations of dius...
This thesis is organized as follows: • In chapter 2, our present understanding of the silicon vacan...
The complete set of the four macroscopic transport coefficients describing the coupled diffusion of ...
Molecular dynamics simulation of vacancy and self-interstitial atoms in silicon crystals was carried...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
International audienceAmong the common vacancy-related point defects in silicon, the E center is one...
The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics...
The thermodynamic integration method has been incorporated into the tight-binding molecular-dynamics...
Atomistic simulation of a vacancy-assisted dopant diffusion in silicon needs details of the dopant-v...
Lattice vacancies in silicon play an important role in atomistic diffusion theories. They form mobil...