Molecular dynamics study of atomic-level structure in monatomic metallic glass

We studied the atomic-level structure of a model Mg-MgH2 interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.

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The effect of enthalpy of mixing on the atomic level structure and plasticity of amorphous alloys: A molecular dynamics simulation study in a binary model system

Intermetallics ◽

10.1016/j.intermet.2017.09.006 ◽

2018 ◽

Vol 92 ◽

pp. 25-35 ◽

Cited By ~ 3

Author(s):

Y.S. Yun ◽

B.J. Kim ◽

J.H. Na ◽

H.-S. Nam ◽

P.-R. Cha ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Simulation Study ◽

Amorphous Alloys ◽

Level Structure ◽

Enthalpy Of Mixing ◽

Model System ◽

Atomic Level ◽

Dynamics Simulation ◽

Binary Model

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Exploring Dynamics and Structure of Biomolecules, Cryoprotectants, and Water Using Molecular Dynamics Simulations: Implications for Biostabilization and Biopreservation

Annual Review of Biomedical Engineering ◽

10.1146/annurev-bioeng-060418-052130 ◽

2019 ◽

Vol 21 (1) ◽

pp. 1-31 ◽

Cited By ~ 7

Author(s):

Lindong Weng ◽

Shannon L. Stott ◽

Mehmet Toner

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Motion ◽

State Of The Art ◽

Level Structure ◽

Cost Effective ◽

Atomic Level ◽

Computational Research ◽

Dynamics Simulations ◽

Biological Entities

Successful stabilization and preservation of biological materials often utilize low temperatures and dehydration to arrest molecular motion. Cryoprotectants are routinely employed to help the biological entities survive the physicochemical and mechanical stresses induced by cold or dryness. Molecular interactions between biomolecules, cryoprotectants, and water fundamentally determine the outcomes of preservation. The optimization of assays using the empirical approach is often limited in structural and temporal resolution, whereas classical molecular dynamics simulations can provide a cost-effective glimpse into the atomic-level structure and interaction of individual molecules that dictate macroscopic behavior. Computational research on biomolecules, cryoprotectants, and water has provided invaluable insights into the development of new cryoprotectants and the optimization of preservation methods. We describe the rapidly evolving state of the art of molecular simulations of these complex systems, summarize the molecular-scale protective and stabilizing mechanisms, and discuss the challenges that motivate continued innovation in this field.

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Erratum: Molecular dynamics study of the binaryCu46Zr54metallic glass motivated by experiments: Glass formation and atomic-level structure [Phys. Rev. B71, 224208 (2005)]

Physical Review B ◽

10.1103/physrevb.74.019901 ◽

2006 ◽

Vol 74 (1) ◽

Cited By ~ 5

Author(s):

Gang Duan ◽

Donghua Xu ◽

Qing Zhang ◽

Guoyun Zhang ◽

Tahir Cagin ◽

...

Keyword(s):

Molecular Dynamics ◽

Glass Formation ◽

Level Structure ◽

Atomic Level

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Surface Effects During Ion Beam Processing of Materials

MRS Proceedings ◽

10.1557/proc-396-3 ◽

1995 ◽

Vol 396 ◽

Cited By ~ 3

Author(s):

R.S. Averback ◽

Mai Ghaly ◽

H. Zhu

Keyword(s):

Molecular Dynamics ◽

Metallic Glass ◽

Ion Implantation ◽

Surface Topography ◽

Computer Simulations ◽

Collective Behavior ◽

Ion Beam ◽

Atomic Level ◽

Surface Studies ◽

Amorphous Si

AbstractMicrostructural changes of surfaces during ion implantation have been investigated on the atomic level by molecular dynamics computer simulations. Unlike past surface studies, which have been focused on the problem of sputtering, the current work examines the effects of collective materials response on surface topography. Collective behavior has been noted for the crystal interior in the context of thermal spikes, but we show here that it can lead to far more dramatic consequences at the surface. The investigation includes implantation in several metals, but emphasizing Pt, Si and Ge. In addition, the study includes the first simulations of implantations of a metallic glass, CuTi, and amorphous Si.

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