Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms

Samuel Alexander Jobbins, Salah Eddine Boulfelfel, Stefano Leoni*

*Awdur cyfatebol y gwaith hwn

Allbwn ymchwil: Cyfraniad at gyfnodolynErthygladolygiad gan gymheiriaid

3 Dyfyniadau (Scopus)
6 Wedi eu Llwytho i Lawr (Pure)

Crynodeb

We introduce a novel scheme for the mechanistic investigation of solid-solid phase transitions, which we dub ‘metashooting'. Combining transition path sampling, molecular dynamics and metadynamics, this scheme allows for both a complete mechanistic analysis and detailed mapping of the free energy surface. This is illustrated by performing metashooting calculations on the pressure-induced B4/B3 → B1 phase transition in ZnO. The resulting free energy map helps to clarify the role of intermediate configurations along this activated process and the competition between different mechanistic regimes with superior accuracy. We argue that metashooting can be efficiently applied to a broader class of activated processes.

Iaith wreiddiolSaesneg
Tudalennau (o-i)235-251
Nifer y tudalennau17
CyfnodolynFaraday Discussions
Cyfrol211
Dyddiad ar-lein cynnar4 Ebr 2018
Dynodwyr Gwrthrych Digidol (DOIs)
StatwsCyhoeddwyd - 2018
Cyhoeddwyd yn allanolIe

Ôl bys

Gweld gwybodaeth am bynciau ymchwil 'Metashooting: a novel tool for free energy reconstruction from polymorphic phase transition mechanisms'. Gyda’i gilydd, maen nhw’n ffurfio ôl bys unigryw.

Dyfynnu hyn