TY - JOUR

T1 - Annealing metallic glasses above Tg in order to accelerate the relaxation process in molecular dynamics simulations

AU - Sopu, D.

AU - Yuan, Xudong

AU - Eckert, J.

N1 - Publisher Copyright: © 2022 Author(s).

PY - 2022/1/6

Y1 - 2022/1/6

N2 - To bridge the gap between nano- and micro-seconds molecular dynamics simulations and milliseconds timescale phenomena in metallic glasses remains an area of active research. Through systematic control of the annealing parameters, we have been able to simulate metallic glasses resembling structures usually obtained by quenching at cooling rates used in the melt spinning process. Density, local order, and local entropy calculations predict metallic glasses with structures prepared at cooling rates orders of magnitude lower than those typically realized in atomistic modeling. Hence, annealing above Tg is an alternative to melt quenching simulations and offers the prospect of modeling well relaxed glassy structures that were not achievable before in molecular dynamics simulations.The authors acknowledge financial support by the Deutsche Forschungsgemeinschaft (DFG) through Grant No. SO 1518/1-1, the European Research Council under the ERC Advanced Grant INTELHYB (Grant No. ERC-2013-ADG-340025), and the China Scholarship Council (CSC No. 201806220096). The authors are grateful for the computing time granted by the Lichtenberg high performance computer of Technische Universität Darmstadt.

AB - To bridge the gap between nano- and micro-seconds molecular dynamics simulations and milliseconds timescale phenomena in metallic glasses remains an area of active research. Through systematic control of the annealing parameters, we have been able to simulate metallic glasses resembling structures usually obtained by quenching at cooling rates used in the melt spinning process. Density, local order, and local entropy calculations predict metallic glasses with structures prepared at cooling rates orders of magnitude lower than those typically realized in atomistic modeling. Hence, annealing above Tg is an alternative to melt quenching simulations and offers the prospect of modeling well relaxed glassy structures that were not achievable before in molecular dynamics simulations.The authors acknowledge financial support by the Deutsche Forschungsgemeinschaft (DFG) through Grant No. SO 1518/1-1, the European Research Council under the ERC Advanced Grant INTELHYB (Grant No. ERC-2013-ADG-340025), and the China Scholarship Council (CSC No. 201806220096). The authors are grateful for the computing time granted by the Lichtenberg high performance computer of Technische Universität Darmstadt.

UR - http://www.scopus.com/inward/record.url?scp=85122994458&partnerID=8YFLogxK

U2 - 10.1063/5.0073204

DO - 10.1063/5.0073204

M3 - Article

AN - SCOPUS:85122994458

VL - 120.2022

JO - Applied physics letters

JF - Applied physics letters

SN - 0003-6951

IS - 1

M1 - 011904

ER -