高压物理学报2016，Vol.30Issue(3)：258-264,7.DOI:10.11858/gywlxb.2016.03.012
高压下钼的声子色散的改进分析型嵌入原子法研究
Phonon Dispersion of Molybdenum under High-Pressure: A Study by Modified Analytic Embedded Atom Method
摘要
Abstract
Based on the modified analytic embedded atom method,we calculated the atomic force constants and the dynamical matrices of the metal molybdenum under different high pressures,and then reproduced the experimental results of the phonon dispersion in bcc molybdenum along three highly symmetrical directions [00ξ],[0ζζ] and [ξξξ] under pressures.In addition,we predicted the phonon dispersion curves of molybdenum under high pressures of 60,80 and 100 GPa.The results show that our simulated results at high pressures of 0.1 MPa,17 GPa and 37 GPa agree fairly well with the available experimental results,especially for lower frequencies rather than within the first Brillouin zone boundaries.The shapes of the dispersion curves predicted under high pressures of 60,80 and 100 GPa are very similar to that under normal pressures.The vibration frequencies of molybdenum in all vibration branches under high pressures are all larger than the results achieved under normal pressures,and they increase along with the high pressures of 60,80 and 100 GPa.关键词
声子色散关系/高压/数值模拟/改进分析型嵌入原子法Key words
phonon dispersion relation/high pressure/numerical simulation/modified analytic embedded atom method分类
数理科学引用本文复制引用
张晓军,王安祥,高宾,陈长乐..高压下钼的声子色散的改进分析型嵌入原子法研究[J].高压物理学报,2016,30(3):258-264,7.基金项目
国家自然科学基金(61078057) （61078057）
陕西省教育厅科研计划项目(14JK1301) （14JK1301）
