Search Results - "ab initio evolutionary algorithm"

Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm by D. Freitas, W., C. Mazzoni, M.S., S. Matos, M.J., R. L. Galvão, B.

“…In this work, we employed Density Functional Theory calculations combined with search techniques based on evolutionary algorithms to predict and characterize…”
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High-pressure structures of lithium, potassium, and rubidium predicted by an ab initio evolutionary algorithm by Ma, Yanming, Oganov, Artem R., Xie, Yu

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Prediction of Fluorooxoborates with Colossal Second Harmonic Generation (SHG) Coefficients and Extremely Wide Band Gaps: Towards Modulating Properties by Tuning the BO3/BO3F Ratio in Layers by Zhang, Bingbing, Tikhonov, Evgenii, Xie, Congwei, Yang, Zhihua, Pan, Shilie

“… initio evolutionary algorithm. Among them, BaB2O3F2‐I has been synthesized experimentally and confirms the reliability of the method…”
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Predictions on the compositions, structures, and mechanical properties of intermediate phases in binary Mg–X (X=Sn, Y, Sc, Ag) alloys by Liu, Dongyan, Dai, Xuefeng, Wen, Xiaohong, Qin, Gaowu, Meng, Xiangying

“…[Display omitted] •Stable/metastable precipitations in Mg–X (X=Sn, Y, Sc, Ag) alloys are predicted.•The mechanical properties of the predicted intermetallics…”
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Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ high energy density material using ab initio evolutionary algorithms by Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“…$$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( $$\hbox {N}_5^+$$ N 5 + ). Although 12…”
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Predicting the crystal structure of N5AsF6 high energy density material using ab initio evolutionary algorithms by Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“…N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( N 5 + ). Although 12 other N 5 + salts followed, with N 5 SbF 6 and…”
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Predicting the crystal structure of Formula: see text high energy density material using ab initio evolutionary algorithms by Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“…[Formula: see text] is the first successfully synthesized salt that has a polymeric nitrogen moeity ([Formula: see text]). Although 12 other [Formula: see…”
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A stable compound of helium and sodium at high pressure by Dong, Xiao, Oganov, Artem R., Goncharov, Alexander F., Stavrou, Elissaios, Lobanov, Sergey, Saleh, Gabriele, Qian, Guang-Rui, Zhu, Qiang, Gatti, Carlo, Deringer, Volker L., Dronskowski, Richard, Zhou, Xiang-Feng, Prakapenka, Vitali B., Konôpková, Zuzana, Popov, Ivan A., Boldyrev, Alexander I., Wang, Hui-Tian

“… Here, using the ab initio evolutionary algorithm USPEX and subsequent high-pressure synthesis in a diamond anvil cell, we report the discovery of a thermodynamically stable compound of helium…”
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High-pressure crystal structures and superconductivity of Stannane (SnH4) by Gao, Guoying, Oganov, Artem R, Li, Peifang, Li, Zhenwei, Wang, Hui, Cui, Tian, Ma, Yanming, Bergara, Aitor, Lyakhov, Andriy O, Iitaka, Toshiaki, Zou, Guangtian

“… Using an ab initio evolutionary algorithm for crystal structure prediction, we propose the existence of two unique high-pressure metallic phases having space groups Ama2 and P6(3…”
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Predicting the crystal structure of \hbox N₅\hbox AsF₆ N5AsF6 high energy density material using ab initio evolutionary algorithms by Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“…$$\hbox {N}_5\hbox {AsF}_6$$ N5AsF6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( $$\hbox {N}_5^+$$ N5+). Although 12 other…”
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Predicting the crystal structure of [Formula: see text] high energy density material using ab initio evolutionary algorithms by Benchafia, El Mostafa, Wang, Xianqin, Iqbal, Zafar, Abedrabbo, Sufian

“…[Formula: see text] is the first successfully synthesized salt that has a polymeric nitrogen moeity ([Formula: see text]). Although 12 other [Formula: see…”
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Predicting the crystal structure of $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 high energy density material using ab initio evolutionary algorithms by El Mostafa Benchafia, Xianqin Wang, Zafar Iqbal, Sufian Abedrabbo

“…Abstract $$\hbox {N}_5\hbox {AsF}_6$$ N 5 AsF 6 is the first successfully synthesized salt that has a polymeric nitrogen moeity ( $$\hbox {N}_5^+$$ N 5 + )…”
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Stability of sulfur molecules and insights into sulfur allotropy by Fedyaeva, Maria, Lepeshkin, Sergey, Oganov, Artem R

“…Using evolutionary algorithm USPEX, we predict structures of sulfur molecules S ( = 2 - 21). It is shown that for ≥ 5 stable structures of sulfur molecules are…”
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Stability of xenon oxides at high pressures by Zhu, Qiang, Jung, Daniel Y., Oganov, Artem R., Glass, Colin W., Gatti, Carlo, Lyakhov, Andriy O.

“… Using an ab initio evolutionary algorithm, we predict the existence of thermodynamically stable Xe…”
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Predictions of an ambient stable uranium and a superhard uranium by Wen, Xiaoshang, Zhang, Runqing, Li, Junzhao, Zhang, Jingyi, Zhang, Haijie, Dong, Huafeng, Wang, Renhai, Yang, Yujue, Wu, Fugen

“…Uranium has significant applications in nuclear physics, nuclear engineering and medicine. Understanding its structure and fundamental properties is extremely…”
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Dissociation of methane under high pressure by Gao, Guoying, Oganov, Artem R, Ma, Yanming, Wang, Hui, Li, Peifang, Li, Yinwei, Iitaka, Toshiaki, Zou, Guangtian

“… Using the ab initio evolutionary algorithm for crystal structure prediction, we found three novel insulating molecular structures with P2(1)2(1)2(1…”
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Unusual Chemistry of the C-H-N-O System under Pressure and Implications for Giant Planets by Naumova, Anastasia S, Lepeshkin, Sergey V, Bushlanov, Pavel V, Oganov, Artem R

“…C-H-N-O system is central for organic chemistry and biochemistry and plays a major role in planetary science (dominating the composition of "ice giants" Uranus…”
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New multiferroic BiFeO3 with large polarization by Zhang, Runqing, Hu, Peiju, Bai, Lingling, Xie, Xing, Dong, Huafeng, Wen, Minru, Mu, Zhongfei, Zhang, Xin, Wu, Fugen

“… Using an ab initio evolutionary algorithm, we found two new dynamically stable BiFeO3 structures (P63 and P6322…”
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First-principles study of Zr–N crystalline phases: phase stability, electronic and mechanical properties by Yu, Shuyin, Zeng, Qingfeng, Oganov, Artem R., Frapper, Gilles, Huang, Bowen, Niu, Haiyang, Zhang, Litong

“…Using a variable-composition ab initio evolutionary algorithm, we investigate stability of various Zr–N compounds…”
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Rich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity by Dong, Xu, Fan, Changzeng

“…Using a variable-composition ab initio evolutionary algorithm implemented in the USPEX code, we have performed a systematic search for stable compounds in the Ca-Bi system at different pressures…”
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