Atomistic material behavior at extreme pressures

作     者：Laurent Karim Béland Yuri N Osetsky Roger E Stoller 

作者机构：Materials Science and Technology DivisionOak Ridge National LaboratoryOak RidgeTNUSA 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2016年第2卷第1期

页      面：93-96页

核心收录：

学科分类：07[理学] 070202[理学-粒子物理与原子核物理] 0702[理学-物理学] 

基　　金：Energy Dissipation to Defect Evolution (EDDE), an Energy Frontier Research Center - US Department of Energy, Office of Science, Basic Energy Sciences Fonds Quebecois de recherche Nature et Technologies US Department of Energy [DE-AC05-00OR22725] Department of Energy US Government 

主　　题：extreme defect latter 

摘      要：Computer simulations are routinely performed to model the response of materials to extreme environments,such as neutron(or ion)*** latter involves high-energy collisions from which a recoiling atom creates a so-called atomic displacement *** cascades involve coordinated motion of atoms in the form of supersonic *** shockwaves are characterized by local atomic pressures 415 GPa and interatomic distances o2Å.Similar pressures and interatomic distances are observed in other extreme environment,including short-pulse laser ablation,high-impact ballistic collisions and diamond anvil *** cascade simulations using four different force fields,with initial kinetic energies ranging from 1 to 40 keV,show that there is a direct relationship between these high-pressure states and stable defect *** important shortcoming in the modeling of interatomic interactions at these short distances,which in turn determines final defect production,is brought to light.