Atomistic Simulations under Extreme Conditions
A special issue of Metals (ISSN 2075-4701). This special issue belongs to the section "Computation and Simulation on Metals".
Deadline for manuscript submissions: closed (31 December 2022) | Viewed by 9318
Special Issue Editor
Interests: analytic embedded atom potentials and Atomistic computer simulation (MD and MC); lattice defects; nanostructured metals and alloys; surface segregation, adsorption, and catalysis; light elements in metals and alloys; thermal barrier coatings
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Special Issue Information
Dear Colleagues,
Materials under extreme conditions have been revolutionized in the past few years due to technological breakthroughs, e.g., diamond anvil cell and shock wave compression. The response of materials to the broad range of such conditions provides insight into new phenomena, exposes failure modes that limit technological possibility, and presents novel routes for making new materials. Therefore, understanding the behavior of materials under extreme conditions is essential to increase their service lifetime and develop new materials with improved properties.
However, it is still challenging to observe the microstructure evolution under extreme conditions from an experimental viewpoint. The atomistic simulation method, i.e., molecular dynamics simulation, is an effective tool to study the effect of specific nanostructural features on the overall mechanical behavior of the material. The force of each atom at any time is obtained through the interaction potential function between atoms, and classical Newtonian mechanics are used to calculate the speed and coordinates. Thus, the evolution of the microstructure, potential deformation mechanisms, and other related properties under extreme conditions can be studied.
This Special Issue aims to publish papers that advance the field of atomistic simulation methods to discover new materials and investigate existing metal materials under extreme conditions. Papers that report on the development of new methods or the enhancement of existing approaches are of interest.
Prof. Dr. Wangyu Hu
Guest Editor
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Keywords
- molecular dynamics
- extreme conditions
- interatomic potentials
- mechanical properties
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