Enhancing important fluctuations: Rare events and metadynamics from a conceptual viewpoint
Atomistic simulations play a central role in many fields of science. However, their usefulness
is often limited by the fact that many systems are characterized by several metastable states …
is often limited by the fact that many systems are characterized by several metastable states …
Structure, bonding, and mineralogy of carbon at extreme conditions
The nature and extent of Earth's deep carbon cycle remains uncertain. This chapter
considers high-pressure carbon-bearing minerals, including those of Earth's mantle and …
considers high-pressure carbon-bearing minerals, including those of Earth's mantle and …
New developments in evolutionary structure prediction algorithm USPEX
We present new developments of the evolutionary algorithm USPEX for crystal structure
prediction and its adaptation to cluster structure prediction. We show how to generate …
prediction and its adaptation to cluster structure prediction. We show how to generate …
First-principles structural design of superhard materials
We reported a developed methodology to design superhard materials for given chemical
systems under external conditions (here, pressure). The new approach is based on the …
systems under external conditions (here, pressure). The new approach is based on the …
Tetragonal allotrope of group 14 elements
Group 14 elements (C, Si, and Ge) exist as various stable and metastable allotropes, some
of which have been widely applied in industry. The discovery of new allotropes of these …
of which have been widely applied in industry. The discovery of new allotropes of these …
Stochastic generation of complex crystal structures combining group and graph theory with application to carbon
A method is introduced to stochastically generate crystal structures with defined structural
characteristics. Reasonable quotient graphs for symmetric crystals are constructed using a …
characteristics. Reasonable quotient graphs for symmetric crystals are constructed using a …
Low-energy tetrahedral polymorphs of carbon, silicon, and germanium
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed
using density functional theory computations and the ab initio random structure searching …
using density functional theory computations and the ab initio random structure searching …
Extracting crystal chemistry from amorphous carbon structures
Carbon allotropes have been explored intensively by ab initio crystal structure prediction,
but such methods are limited by the large computational cost of the underlying density …
but such methods are limited by the large computational cost of the underlying density …
Prediction of a novel carbon allotrope from first-principle calculations: A potential superhard material in monoclinic symmetry
X Li, M **ng - Materials Chemistry and Physics, 2020 - Elsevier
A novel carbon allotrope, denoted P2/m C 54, is proposed in this work. The structural
properties, mechanical properties, mechanical and dynamical stability, relative formation …
properties, mechanical properties, mechanical and dynamical stability, relative formation …
Novel carbon allotropes in all-sp 2 bonding networks: self-assembling design and first-principles calculations
Compared with traditional structure prediction methods, the purposeful bottom-up approach
is better able to obtain structures with specified performance. In this study, we established …
is better able to obtain structures with specified performance. In this study, we established …