Adaptive genetic algorithm method and application: Fate of MgSiO3 post-perovskite

来源 :中国物理学会2013年秋季学术会议 | 被引量 : 0次 | 上传用户：bigfish

【摘要】

：

Crystal structure prediction starting from the chemical composition alone has been one of the long-standing challenges in theoretical solid state physics and materials science [1,2].

【作者】

：

S.Q.Wu M.Ji C.Z.Wang M.C.Nguyen X.Zhao K.Umemoto R.M.Wentzcovitch K.M.Ho

【机构】

：

Department of Physics,Xiamen University,Xiamen 361005,China;Ames Laboratory - US DOE and Department

【出处】

：

中国物理学会2013年秋季学术会议

【发表日期】

：

2013年11期

【关键词】

：

Structure prediction Genetic algorithm Phase transition Ultrahigh pressure Mater

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　Crystal structure prediction starting from the chemical composition alone has been one of the long-standing challenges in theoretical solid state physics and materials science [1,2].

其他文献

Numerical studies on ultrafast photoinduced nonequilibrium process in a one-dimensional strongly cor

The time-dependent Lanczos method is employed to investigate the ultrafast nonequilibrium response of a one-dimensional strongly correlated system,i.e.,the half-filled extended Hubbard model,when it i

会议

ultrafastphotoinduced phase transitioncorrelated systems

Self-Stopping Effect of Lithium Penetration into Silicon Nanowires

Using the first-principles molecular dynamics simulations,we demonstrate that the penetration of lithium atoms into a silicon nanowire (SiNW) self-stops once a metallic amorphous Li-Si shell forms.

会议

Li-ion battery anodesilicon nanowiresdensity functional calculationmolecular

Phonons, Raman, and specific heat of strained graphene and peculiar vibrational modes of graphene na

At first part,I will present the G and 2D bands shift of strained bilayer graphene by Raman spectra.Our experimental results show that both G and 2D bands of PMMA-coated graphene were stiff and broad

会议

PhononRamanspecific heatgraphenestraintopological line defect

Theoretical study of adsorption, electronic structure and self-assembly mechanism of p-benzoquinone

We have studied the atomic and electronic structures of p-benzoquinone (C6H4O2) on Si(100) surface by using density functional theory calculation within a slab model.

会议

adsorptionp-benzoquinoneconfiguration

表面吸附调制硅烯能带及掺杂类型在硅烯隧穿场效应管中的应用

通过第一性原理计算，我们研究了被五种过渡金属原子吸附的硅烯的几何结构和能带性质，并进一步同时利用第一性原理和半经验方法计算了利用该方法制作的p-i-n型硅烯隧穿场效应管输运性质。

会议

硅烯过渡金属掺杂隧穿场效应管第一性原理计算半经验计算

次近邻跃迁及单轴向应变对石墨烯输运性质的影响

石墨烯具有奇异和优良的电学性质,从而引起了广泛关注和研究[1]。由于无限大石墨烯没有带隙的,因此在什么条件下可以让其打开能隙是目前的一个研究热点[5,6]。

会议

石墨烯电输运转移矩阵次近邻跃迁单轴应变

等熵压缩典型金属多晶型相变的反向数据分析

材料多晶型相变在冲击动力学领域近年研究较多，大多基于平板撞击样品，在样品内形成冲击加载，进而研究冲击加载下材料发生相变的临界条件、相变演化方程、以及相变动力本构关系等。