21 citations · 75 across the 11 of their papers we have counts for
12 papers
MyTm: An Automated Melting Temperature Calculation Toolkit
Y. S. Huang, H. X. Song, Y. Sun +7
Melting temperature calculation is one of the important topics in computational materials science. In high-throughput in silico screening and artificial intelligence assisted desig…
General linear correction method for DFT+X energy: application to U-M (M=Al, Ga, In) alloys under high pressure
X. L. Pan, H. X. Song, Y. Sun +6
DFT+X methods, such as DFT+U and DFT+DMFT, are important supplements to standard density functional theory when strong on-site Coulomb interactions are present. However, the involv…
Rational regulation strategies of interstitial localized electrons in electride: A density functional theory study
L. Zhang, D. Wang, H. Wang +4
As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to som…
High-pressure melting and elastic behavior of vanadium and niobium based on ab initio and machine learning molecular dynamics
Hao Wang, Dan Wang, Long Hao +2
Under high pressure, the group-VB transition metals vanadium (V) and niobium (Nb) exhibit simple crystal structures but complex physical behaviors, such as anomalous compression-in…
He-Mg compounds and helium-driven nonmetal transition in metallic magnesium
Y. S. Huang, H. X. Song, Q. D. Hao +6
The polymorphism and mechanism of helium compounds is crucial for understanding the physical and chemical nature of He-bearing materials under pressures. Here, we predict two new t…
Pressure induced Structure Change and Anomalies in Thermodynamic Quantities and Transport Properties in Liquid Lithium Hydride
X. Z. Yan, Y. M. Chen, Hua Y. Geng +5
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-i…
Distinctive Electronic Characteristics and Ultra-high Thermoelectric Power Factor in Be-Fe Intermetallics
Q. D. Hao, H. Wang, X. R. Chen +1
Beryllium (Be) alloys are indispensable in cutting-edge applications due to their unique advantages. However, the scientific understanding about their structure and property is def…
Topological and superconducting properties of two-dimensional C6-2x(BN)x biphenylene network: a first-principles investigation
Guang F. Yang, Hong X. Song, Dan Wang +2
First-principles calculations have been used to investigate the electronic and topological properties of the two-dimensional C6-2x(BN)x biphenylene network, a graphene-like structu…
Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure
Xiao L. Pan, Hong X. Song, H. Wang +5
U-based binary alloys have been widely adopted in fast nuclear reactors, but their stability under extreme conditions of high-pressure is almost unknown, mounting up to latent risk…
Order-disorder Effects on Equation of State in FCC Ni-Al Alloys
H. Y. Geng, M. H. F. Sluiter, N. X. Chen
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective c…
Hybrid expansions for local structural relaxations
H. Y. Geng, M. H. F. Sluiter, N. X. Chen
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional all…
First-principles equation of state and phase stability for the Ni-Al system under high pressures
H. Y. Geng, N. X. Chen, M. H. F. Sluiter
The equation of state (EOS) of alloys at high pressures is generalized with the cluster expansion method. It is shown that this provides a more accurate description. The low temper…