Application of Empirical Si-O-C Potential to Simulate Amorphous Atomic Structures and Transition Layers by the Bond Switching Method

Belov I. V.

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Application of Empirical Si-O-C Potential to Simulate Amorphous Atomic Structures and Transition Layers by the Bond Switching Method

机译：粘合切换方法应用经验Si-C电位模拟非晶原子结构和过渡层

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The parameters of REBO2 empirical potential for the Si-O-C system are presented. The results of the calculations using this potential agree well with the experimental values of the lengths and angles of unit cells, bond energy, and surface energy for Si, SiO2, and SiC. The algorithm of bond switching in a multicomponent system has been developed and tested. A method is proposed to simulate the structure of the transition layer between crystalline Si and amorphous SiO2, as well as between crystalline SiC and amorphous SiO2.

机译：提出了SI-C系统的REBO2实证潜力的参数。使用这种潜力的计算结果与单位细胞，粘接能和Si，SiO2和SiC的细胞的长度和角度的实验值吻合。开发并测试了多组分系统中的键交换算法。提出了一种方法来模拟结晶Si和无定形SiO 2之间的过渡层的结构，以及结晶SiC和无定形SiO 2。

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《Crystallography reports》 |2019年第4期|共7页
作者
Belov I. V.;
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Natl Res Ctr Kurchatov Inst Pl Akad Kurchatova 1 Moscow 123182 Russia;

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正文语种 eng
中图分类晶体学;
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专利

1. Application of Empirical Si-O-C Potential to Simulate Amorphous Atomic Structures and Transition Layers by the Bond Switching Method [J] . Belov I. V. Crystallography reports . 2019,第4期

机译：粘合切换方法应用经验Si-C电位模拟非晶原子结构和过渡层
2. Development of empirical bond-order-type interatomic potential for amorphous carbon structures [J] . T. Kumagai, S. Hara, J. Choi, Extremes . 2009,第6期

机译：非晶碳结构的经验键序型原子间势的发展
3. A Comparison of Al_2O_3/HfO_2 and Al_2O_3/ZrO_2 Bilayers Deposited by the Atomic Layer Deposition Method for Potential Gate Dielectric Applications [J] . Inhoe Kim, Jaehyoung Koo, Janghee Lee, Japanese Journal of Applied Physics. Part 1, Regular Papers, Brief Communications & Review Papers . 2006,第2A期

机译：潜在栅极电介质应用原子层沉积方法沉积的Al_2O_3 / HfO_2和Al_2O_3 / ZrO_2双层的比较
4. Theoretical Study of the Structure and Bonding Nature of Transition Metal Phosphine Carbonyl Complex by Sophisticated Electronic Structure Method with Effective Potential [C] . Mayu Nakaoka, Yu-ya Ohnishi, Yoshihide Nakao Symposium on Organometallic Chemistry . 2008

机译：一种具有有效潜力的复杂电子结构方法的过渡金属膦羰基络合结构与粘合性质的理论研究
5. Electronic Structure of Three Center Two Electron Bonds in Boron Rich Materials: A Study of Molecules, Crystals, and Amorphous Solids Using the Ab Initio Orthogonalized Linear Combination of Atomic Orbitals Method [D] . Sexton, Joshua Ray. 2020

机译：三中心两种电子键的电子结构富含材料：使用AB初始正交的原子轨道方法的AB初始线性组合研究分子，晶体和无定形固体的研究
6. Excellent resistive switching properties of atomic layer-deposited Al2O3/HfO2/Al2O3 trilayer structures for non-volatile memory applications [O] . Lai-Guo Wang, Xu Qian, Yan-Qiang Cao, 2015

机译：原子层沉积的Al2O3 / HfO2 / Al2O3三层结构在非易失性存储应用中具有出色的电阻切换特性
7. Excellent resistive switching properties of atomic layer-deposited AlO/HfO/AlO trilayer structures for non-volatile memory applications [O] . 2015

机译：原子层沉积的AlO / HfO / AlO三层结构具有出色的电阻切换特性，适用于非易失性存储应用
8. Antisites, Antistructures, and Bond-Switching Reactions in Layered Chalcogenides [R] . Tarnow, E., Joannopoulos, J. D., Payne, M. C. 1989

机译：层状硫属元素化物中的反位，反结构和键转换反应

Application of Empirical Si-O-C Potential to Simulate Amorphous Atomic Structures and Transition Layers by the Bond Switching Method

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